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1-allyl-3-[(1-oxo-2-naphthylidene)methylhydrazono]indolin-2-one
1-allyl-3-[(1-oxo-2-naphthylidene)methylhydrazono]indolin-2-one ID: AN-19130
CAS:5601-29-6
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C1N(c2c(C1=NNC=C1C(=O)c3c(C=C1)cccc3)cccc2)CC=C	6751354
FORMULA: C22H17N3O2
MASS: 355.3893
EXACT MASS: 355.1320768
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.8551     0.0000 
   N   3    1.7763     6.0410     0.0000 
   N   4    2.1683     3.6055     2.5788     0.0000 
   N   5    1.9835     3.0000     3.0519     1.0000     0.0000 
   C   6    2.5788     6.1856     0.9942     2.5819     3.3250     0.0000 
   C   7    2.5788     5.3511     1.6118     1.7763     2.6707     1.0000 
   C   8    1.7764     4.5826     1.6095     1.0000     1.7320     1.6118 
   C   9    1.0000     5.0840     0.9941     1.7764     2.0845     1.6095 
   C  10    2.1683     6.8405     1.0000     3.5105     3.8434     1.7764 
   C  11    3.5400     7.0753     1.8228     3.4783     4.2883     1.0000 
   C  12    3.5400     5.5505     2.5576     2.2533     3.2470     1.7320 
   C  13    4.2911     7.2272     2.6955     3.7443     4.6689     1.7320 
   C  14    4.2911     6.5274     2.9792     3.2418     4.2280     2.0000 
   C  15    4.8468     1.7320     6.3844     4.3589     3.4641     6.7803 
   C  16    4.6020     2.6457     6.2741     4.5826     3.6055     6.8040 
   C  17    3.2731     1.7320     4.6944     2.6458     1.7321     5.0512 
   C  18    3.1645     7.7538     1.7320     4.3069     4.7551     2.0845 
   C  19    4.2730     1.0000     5.6654     3.4641     2.6458     5.9651 
   C  20    3.6922     3.0000     5.4134     4.0000     3.0000     6.0188 
   C  21    2.8983     2.6457     4.5433     3.0000     2.0000     5.0829 
   C  22    2.9120     2.0000     4.0464     1.7320     1.0000     4.2572 
   C  23    5.8730     2.0074     7.3715     5.2242     4.3908     7.7154 
   C  24    5.4503     3.5081     7.1729     5.6064     4.6204     7.7585 
   C  25    6.5726     3.0489     8.1625     6.1488     5.2641     8.5794 
   C  26    6.3866     3.6691     8.0729     6.3159     5.3622     8.5989 
   C  27    3.8158     8.5686     2.6457     5.2176     5.5739     3.0842 
   H  28    1.6335     6.4227     1.0812     3.2647     3.4518     2.0449 
   H  29    2.4134     7.2197     1.5967     4.0167     4.2466     2.3930 
   H  30    3.7624     7.5929     1.9872     3.9874     4.7376     1.4157 
   H  31    3.7625     5.1443     3.0272     2.1272     3.1201     2.2901 
   H  32    4.8667     7.8213     3.2153     4.3603     5.2887     2.2900 
   H  33    4.8667     6.7512     3.5979     3.6504     4.6492     2.6199 
   H  34    3.4806     7.8591     1.8397     4.3193     4.8839     1.8717 
   H  35    3.7179     3.6200     5.4831     4.3433     3.3533     6.1684 
   H  36    2.3120     3.1408     4.0036     2.7430     1.7732     4.6063 
   H  37    1.5048     3.3533     2.8658     1.4158     0.6200     3.3196 
   H  38    3.3968     1.7733     4.3432     1.8396     1.4158     4.4214 
   H  39    6.1249     1.7865     7.5345     5.2578     4.5015     7.8029 
   H  40    5.4644     4.0532     7.2214     5.8535     4.8552     7.8708 
   H  41    7.1721     3.4079     8.7419     6.6680     5.8094     9.1324 
   H  42    6.8983     4.2751     8.6079     6.9133     5.9511     9.1616 
   H  43    3.7214     8.5538     2.8292     5.3391     5.5872     3.4268 
   H  44    4.4135     9.1275     3.1408     5.7191     6.1282     3.4460 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.9941     0.0000 
   C   9    1.6095     0.9942     0.0000 
   C  10    2.5819     2.5788     1.7763     0.0000 
   C  11    1.7321     2.5577     2.5962     2.2532     0.0000 
   C  12    1.0000     1.8227     2.5962     3.4782     2.0000     0.0000 
   C  13    2.0000     2.9792     3.3000     3.2418     1.0000     1.7320 
   C  14    1.7320     2.6956     3.3000     3.7443     1.7320     1.0000 
   C  15    6.1173     5.1961     5.3907     7.0010     7.7514     6.5563 
   C  16    6.2635     5.2915     5.2992     6.7667     7.7986     6.8334 
   C  17    4.3906     3.4641     3.7017     5.3753     6.0198     4.8749 
   C  18    3.0569     3.3236     2.6707     0.9999     2.0895     3.7900 
   C  19    5.2388     4.3589     4.6765     6.3692     6.9133     5.6142 
   C  20    5.5736     4.5826     4.4626     5.8408     7.0187     6.2403 
   C  21    4.5921     3.6055     3.5672     5.0663     6.0804     5.2417 
   C  22    3.5071     2.6457     3.0842     4.8420     5.1909     3.9112 
   C  23    6.9991     6.1135     6.3778     8.0183     8.6700     7.3546 
   C  24    7.2618     6.2805     6.2172     7.5907     8.7572     7.8594 
   C  25    7.9132     6.9961     7.1706     8.7391     9.5515     8.3223 
   C  26    8.0315     7.0702     7.0993     8.5447     9.5915     8.5514 
   C  27    4.0512     4.2551     3.5071     1.7320     3.0200     4.7876 
   H  28    2.6661     2.4247     1.4886     0.6200     2.7097     3.6325 
   H  29    3.1957     3.1257     2.2458     0.6200     2.7969     4.0982 
   H  30    2.2901     3.0272     2.8921     2.1271     0.6200     2.6200 
   H  31    1.4158     1.9872     2.8922     3.9874     2.6201     0.6200 
   H  32    2.6200     3.5979     3.8842     3.6504     1.4158     2.2900 
   H  33    2.2900     3.2152     3.8842     4.3603     2.2900     1.4157 
   H  34    2.8717     3.3195     2.8319     1.4158     1.6128     3.4767 
   H  35    5.8148     4.8212     4.5752     5.8086     7.1653     6.5473 
   H  36    4.2010     3.2069     3.0472     4.4782     5.6062     4.9286 
   H  37    2.8318     1.8396     1.8718     3.5406     4.3138     3.5508 
   H  38    3.5779     2.8291     3.4268     5.2028     5.3024     3.8238 
   H  39    7.0308     6.1915     6.5468     8.2372     8.7325     7.3042 
   H  40    7.4446     6.4532     6.2949     7.5615     8.8705     8.1014 
   H  41    8.4400     7.5392     7.7485     9.3364    10.0969     8.8100 
   H  42    8.6168     7.6489     7.6428     9.0441    10.1572     9.1541 
   H  43    4.3473     4.4184     3.5780     1.8397     3.5035     5.1562 
   H  44    4.4383     4.7388     4.0485     2.2901     3.2100     5.0942 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    8.1022     7.5563     0.0000 
   C  16    8.2633     7.8244     1.0000     0.0000 
   C  17    6.3815     5.8726     1.7320     2.0000     0.0000 
   C  18    3.0636     3.7927     7.9838     7.7653     6.3385     0.0000 
   C  19    7.2019     6.6129     1.0000     1.7320     1.0000     7.3267 
   C  20    7.5589     7.2096     1.7320     1.0000     1.7320     6.8408 
   C  21    6.5847     6.2138     2.0000     1.7320     1.0000     6.0609 
   C  22    5.4720     4.9112     2.6458     3.0000     1.0001     5.7545 
   C  23    8.9594     8.3505     1.0416     1.7760     2.6799     8.9951 
   C  24    9.2587     8.8467     1.7761     1.0417     3.0416     8.5902 
   C  25    9.8930     9.3214     1.8001     2.0693     3.5321     9.7304 
   C  26   10.0308     9.5490     2.0693     1.8001     3.6766     9.5444 
   C  27    3.9533     4.7464     8.6600     8.3501     7.0734     1.0000 
   H  28    3.6647     4.0443     6.4797     6.2020     4.8940     1.5967 
   H  29    3.7954     4.3464     7.2499     6.9353     5.6832     1.0812 
   H  30    1.4158     2.2901     8.1859     8.1744     6.4597     1.7002 
   H  31    2.2901     1.4158     6.2696     6.6289     4.6392     4.3690 
   H  32    0.6200     1.4157     8.7190     8.8832     6.9997     3.3201 
   H  33    1.4157     0.6200     7.8848     8.2142     6.2364     4.3728 
   H  34    2.5381     3.3445     8.2170     8.0671     6.5335     0.6201 
   H  35    7.7715     7.4939     2.2901     1.4158     2.2901     6.8034 
   H  36    6.1703     5.8740     2.6200     2.2901     1.4158     5.4760 
   H  37    4.8163     4.4941     3.5191     3.4849     1.8397     4.4991 
   H  38    5.4712     4.8153     2.8292     3.3533     1.4158     6.0723 
   H  39    8.9540     8.2899     1.4559     2.3300     2.8620     9.1973 
   H  40    9.4284     9.0757     2.3300     1.4559     3.3912     8.5558 
   H  41   10.4080     9.8062     2.3594     2.6893     4.0814    10.3253 
   H  42   10.6168    10.1504     2.6893     2.3594     4.2806    10.0438 
   H  43    4.4678     5.2074     8.5209     8.1445     6.9937     1.4158 
   H  44    4.0690     4.9376     9.2602     8.9636     7.6586     1.4158 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.0000     0.0000 
   C  21    1.7320     1.0000     0.0000 
   C  22    1.7321     2.6458     1.7321     0.0000 
   C  23    1.7603     2.6902     3.0415     3.4923     0.0000 
   C  24    2.6903     1.7603     2.6799     4.0416     2.0693     0.0000 
   C  25    2.7087     3.0693     3.6766     4.4241     1.0416     1.8001 
   C  26    3.0693     2.7087     3.5321     4.6536     1.8000     1.0416 
   C  27    8.0715     7.3896     6.6904     6.5716     9.6885     9.1081 
   H  28    5.8932     5.2618     4.5199     4.4377     7.5064     7.0042 
   H  29    6.6829     5.9779     5.2759     5.2342     8.2810     7.7032 
   H  30    7.3799     7.3543     6.4451     5.6728     9.1284     9.1070 
   H  31    5.3007     6.1128     5.1143     3.6484     7.0128     7.6661 
   H  32    7.8143     8.1759     7.2033     6.0858     9.5704     9.8780 
   H  33    6.9196     7.6475     6.6479     5.2538     8.6324     9.2461 
   H  34    7.5049     7.1723     6.3439     5.8728     9.2093     8.9308 
   H  35    2.6200     0.6200     1.4158     3.1408     3.1850     1.8548 
   H  36    2.2901     1.4158     0.6201     1.8397     3.6616     3.1710 
   H  37    2.8292     2.7431     1.7733     1.4158     4.5085     4.4531 
   H  38    1.8397     3.1408     2.2901     0.6200     3.5408     4.3866 
   H  39    1.8710     3.1811     3.3912     3.5458     0.6200     2.6893 
   H  40    3.1811     1.8710     2.8620     4.3808     2.6892     0.6199 
   H  41    3.2062     3.6893     4.2806     4.9367     1.4559     2.3593 
   H  42    3.6893     3.2062     4.0814     5.2634     2.3593     1.4559 
   H  43    7.9934     7.1659     6.5299     6.5727     9.5581     8.8531 
   H  44    8.6548     8.0059     7.2971     7.1278    10.2857     9.7268 

              C  25      C  26      C  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0416     0.0000 
   C  27   10.3647    10.0963     0.0000 
   H  28    8.1965     7.9696     2.1828     0.0000 
   H  29    8.9494     8.6858     1.4156     0.7970     0.0000 
   H  30    9.9833     9.9734     2.5430     2.6744     2.5817     0.0000 
   H  31    8.0047     8.3007     5.3688     4.0785     4.6045     3.2400 
   H  32   10.5084    10.6507     4.1244     4.1248     4.1629     1.6201 
   H  33    9.6244     9.9072     5.3092     4.6642     4.9595     2.8059 
   H  34    9.9879     9.8598     1.4158     2.0354     1.6620     1.1334 
   H  35    3.4191     2.8837     7.2775     5.2084     5.8816     7.4560 
   H  36    4.2811     4.0793     6.0837     3.9205     4.6684     5.9386 
   H  37    5.3030     5.2793     5.2502     3.0816     3.8770     4.7003 
   H  38    4.5334     4.8915     6.9339     4.8478     5.6381     5.8243 
   H  39    1.4558     2.3593     9.9334     7.7522     8.5381     9.2186 
   H  40    2.3593     1.4558     9.0127     6.9601     7.6244     9.1846 
   H  41    0.6200     1.4558    10.9709     8.7992     9.5561    10.5410 
   H  42    1.4559     0.6201    10.5631     8.4593     9.1589    10.5260 
   H  43   10.1853     9.8593     0.6201     2.1355     1.3414     3.0760 
   H  44   10.9729    10.7133     0.6200     2.7806     2.0285     2.6605 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.8059     0.0000 
   H  33    1.6200     1.6199     0.0000 
   H  34    4.0809     2.7400     3.8976     0.0000 
   H  35    6.4702     8.3822     7.9622     7.1800     0.0000 
   H  36    4.8686     6.7845     6.3440     5.7805     1.6200     0.0000 
   H  37    3.5175     5.4339     4.9665     4.7014     3.0000     1.3800 
   H  38    3.4731     6.0720     5.0931     6.1341     3.6739     2.4522 
   H  39    6.9191     9.5567     8.5309     9.3735     3.7142     4.0042 
   H  40    7.9504    10.0447     9.5038     8.9323     1.7531     3.2669 
   H  41    8.4674    11.0204    10.0867    10.5720     4.0333     4.8891 
   H  42    8.9116    11.2368    10.5154    10.3779     3.2971     4.6049 
   H  43    5.7138     4.6814     5.7886     1.9437     7.0061     5.9138 
   H  44    5.6944     4.1483     5.4663     1.6201     7.8973     6.6929 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    1.9436     0.0000 
   H  39    4.6989     3.4851     0.0000 
   H  40    4.6136     4.7820     3.3092     0.0000 
   H  41    5.8776     4.9963     1.6658     2.8787     0.0000 
   H  42    5.8435     5.5100     2.8788     1.6658     1.6657     0.0000 
   H  43    5.2050     6.9795     9.8382     8.7197    10.7978    10.3027 
   H  44    5.8281     7.4687    10.5203     9.6327    11.5776    11.1820 

              H  43      H  44
              ----------------------
   H  43    0.0000 
   H  44    1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.2678710775
   O   2   -0.2865903215
   N   3   -0.2617558391
   N   4   -0.1772464890
   N   5   -0.2435666478
   C   6    0.0463275942
   C   7    0.0284034890
   C   8    0.1526212806
   C   9    0.2716144400
   C  10    0.0380504819
   C  11   -0.0396067001
   C  12   -0.0505610922
   C  13   -0.0599630978
   C  14   -0.0610200544
   C  15    0.0294279371
   C  16   -0.0141893077
   C  17    0.0375249644
   C  18   -0.0735511633
   C  19    0.1949415510
   C  20   -0.0532015138
   C  21   -0.0490938203
   C  22    0.0227726524
   C  23   -0.0503497472
   C  24   -0.0539126287
   C  25   -0.0610507938
   C  26   -0.0611636608
   C  27   -0.1011464142
   H  28    0.0512036874
   H  29    0.0512036874
   H  30    0.0636306002
   H  31    0.0624699218
   H  32    0.0618158048
   H  33    0.0617780896
   H  34    0.0581944644
   H  35    0.0623828070
   H  36    0.0625186773
   H  37    0.1737071002
   H  38    0.0804097007
   H  39    0.0624784257
   H  40    0.0623631446
   H  41    0.0617777139
   H  42    0.0617763057
   H  43    0.0532229239
   H  44    0.0532229239


BOND ANGLES
   6    3    9  Car  Nam   C2    108.099
   6    3   10  Car  Nam   C3    125.948
   9    3   10   C2  Nam   C3    125.953
   5    4    8  Npl   N2   C2    119.999
   4    5   22   N2  Npl   C2    119.999
   4    5   37   N2  Npl   HC    120.001
  22    5   37   C2  Npl   HC    120.001
   3    6    7  Nam  Car  Car    107.849
   3    6   11  Nam  Car  Car    132.148
   7    6   11  Car  Car  Car    120.003
   6    7    8  Car  Car   C2    107.855
   6    7   12  Car  Car  Car    119.995
   8    7   12   C2  Car  Car    132.150
   4    8    7   N2   C2  Car    125.951
   4    8    9   N2   C2   C2    125.953
   7    8    9  Car   C2   C2    108.096
   1    9    3   O2   C2  Nam    125.952
   1    9    8   O2   C2   C2    125.946
   3    9    8  Nam   C2   C2    108.101
   3   10   18  Nam   C3   C2    120.005
   3   10   28  Nam   C3   HC     79.997
   3   10   29  Nam   C3   HC    159.997
  18   10   28   C2   C3   HC    159.999
  18   10   29   C2   C3   HC     79.998
  28   10   29   HC   C3   HC     80.000
   6   11   13  Car  Car  Car    119.996
   6   11   30  Car  Car   HC    119.995
  13   11   30  Car  Car   HC    120.009
   7   12   14  Car  Car  Car    120.001
   7   12   31  Car  Car   HC    119.997
  14   12   31  Car  Car   HC    120.001
  11   13   14  Car  Car  Car    120.005
  11   13   32  Car  Car   HC    120.000
  14   13   32  Car  Car   HC    119.995
  12   14   13  Car  Car  Car    119.999
  12   14   33  Car  Car   HC    119.999
  13   14   33  Car  Car   HC    120.002
  16   15   19  Car  Car   C2    120.001
  16   15   23  Car  Car  Car    120.879
  19   15   23   C2  Car  Car    119.120
  15   16   20  Car  Car   C2    120.001
  15   16   24  Car  Car  Car    120.884
  20   16   24   C2  Car  Car    119.116
  19   17   21   C2   C2   C2    120.001
  19   17   22   C2   C2   C2    120.001
  21   17   22   C2   C2   C2    119.998
  10   18   27   C3   C2   C2    120.005
  10   18   34   C3   C2   HC    119.997
  27   18   34   C2   C2   HC    119.999
   2   19   15   O2   C2  Car    120.001
   2   19   17   O2   C2   C2    120.001
  15   19   17  Car   C2   C2    119.999
  16   20   21  Car   C2   C2    119.999
  16   20   35  Car   C2   HC    120.001
  21   20   35   C2   C2   HC    120.001
  17   21   20   C2   C2   C2    120.001
  17   21   36   C2   C2   HC    119.997
  20   21   36   C2   C2   HC    120.002
   5   22   17  Npl   C2   C2    120.001
   5   22   38  Npl   C2   HC    120.001
  17   22   38   C2   C2   HC    119.998
  15   23   25  Car  Car  Car    119.563
  15   23   39  Car  Car   HC    120.214
  25   23   39  Car  Car   HC    120.223
  16   24   26  Car  Car  Car    119.554
  16   24   40  Car  Car   HC    120.218
  26   24   40  Car  Car   HC    120.228
  23   25   26  Car  Car  Car    119.558
  23   25   41  Car  Car   HC    120.230
  26   25   41  Car  Car   HC    120.213
  24   26   25  Car  Car  Car    119.563
  24   26   42  Car  Car   HC    120.217
  25   26   42  Car  Car   HC    120.221
  18   27   43   C2   C2   HC    119.999
  18   27   44   C2   C2   HC    120.008
  43   27   44   HC   C2   HC    119.994


TORSION ANGLES
   9    3    6    7      0.026
   9    3    6   11    179.974
  10    3    6    7    179.974
  10    3    6   11      0.026
   6    3    9    1    179.974
   6    3    9    8      0.026
  10    3    9    1      0.026
  10    3    9    8    179.974
   6    3   10   18      0.026
   6    3   10   28    179.974
   6    3   10   29    179.974
   9    3   10   18    179.974
   9    3   10   28      0.026
   9    3   10   29      0.026
   8    4    5   22    179.974
   8    4    5   37      0.026
   5    4    8    7    179.974
   5    4    8    9      0.026
   4    5   22   17    179.974
   4    5   22   38      0.026
  37    5   22   17      0.026
  37    5   22   38    179.974
   3    6    7    8      0.026
   3    6    7   12    179.974
  11    6    7    8    179.974
  11    6    7   12      0.026
   3    6   11   13    179.974
   3    6   11   30      0.026
   7    6   11   13      0.026
   7    6   11   30    179.974
   6    7    8    4    179.974
   6    7    8    9      0.026
  12    7    8    4      0.026
  12    7    8    9    179.974
   6    7   12   14      0.026
   6    7   12   31    179.974
   8    7   12   14    179.974
   8    7   12   31      0.026
   4    8    9    1      0.026
   4    8    9    3    179.974
   7    8    9    1    179.974
   7    8    9    3      0.026
   3   10   18   27    179.974
   3   10   18   34      0.026
  28   10   18   27      0.026
  28   10   18   34    179.974
  29   10   18   27      0.026
  29   10   18   34    179.974
   6   11   13   14      0.026
   6   11   13   32    179.974
  30   11   13   14    179.974
  30   11   13   32      0.026
   7   12   14   13      0.026
   7   12   14   33    179.974
  31   12   14   13    179.974
  31   12   14   33      0.026
  11   13   14   12      0.026
  11   13   14   33    179.974
  32   13   14   12    179.974
  32   13   14   33      0.026
  19   15   16   20      0.026
  19   15   16   24    179.974
  23   15   16   20    179.974
  23   15   16   24      0.026
  16   15   19    2    179.974
  16   15   19   17      0.026
  23   15   19    2      0.026
  23   15   19   17    179.974
  16   15   23   25      0.026
  16   15   23   39    179.974
  19   15   23   25    179.974
  19   15   23   39      0.026
  15   16   20   21      0.026
  15   16   20   35    179.974
  24   16   20   21    179.974
  24   16   20   35      0.026
  15   16   24   26      0.026
  15   16   24   40    179.974
  20   16   24   26    179.974
  20   16   24   40      0.026
  21   17   19    2    179.974
  21   17   19   15      0.026
  22   17   19    2      0.026
  22   17   19   15    179.974
  19   17   21   20      0.026
  19   17   21   36    179.974
  22   17   21   20    179.974
  22   17   21   36      0.026
  19   17   22    5    179.974
  19   17   22   38      0.026
  21   17   22    5      0.026
  21   17   22   38    179.974
  10   18   27   43      0.026
  10   18   27   44    179.974
  34   18   27   43    179.974
  34   18   27   44      0.026
  16   20   21   17      0.026
  16   20   21   36    179.974
  35   20   21   17    179.974
  35   20   21   36      0.026
  15   23   25   26      0.026
  15   23   25   41    179.974
  39   23   25   26    179.974
  39   23   25   41      0.026
  16   24   26   25      0.026
  16   24   26   42    179.974
  40   24   26   25    179.974
  40   24   26   42      0.026
  23   25   26   24      0.026
  23   25   26   42    179.974
  41   25   26   24    179.974
  41   25   26   42      0.026