Sign In Join Free

Products Information

5-Benzyloxyindole-3-acetonitrile
5-Benzyloxyindole-3-acetonitrile ID: API-45737
CAS:2436-15-9
Supplier:APIchem

Get a quote


SMILES:O(c1cc2c([nH]cc2CC#N)cc1)Cc1ccccc1	ChemMol.com
FORMULA: C17H14N2O
MASS: 262.3059
EXACT MASS: 262.1106131
INTERATOMIC DISTANCES

              O   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    3.9773     0.0000 
   N   3    5.9281     3.7387     0.0000 
   C   4    2.6458     1.6117     3.6208     0.0000 
   C   5    3.0000     0.9941     4.1768     1.0000     0.0000 
   C   6    3.5497     1.6095     2.6457     0.9941     1.6118     0.0000 
   C   7    1.7321     2.5575     4.2437     1.0000     1.7320     1.8227 
   C   8    4.2473     0.9940     2.7450     1.6094     1.6094     0.9941 
   C   9    1.0000     2.9792     5.2196     1.7321     2.0000     2.6956 
   C  10    2.6458     1.8227     5.1653     1.7320     1.0000     2.5576 
   C  11    3.9283     2.5788     2.0000     1.7764     2.5819     1.0000 
   C  12    1.7320     2.6956     5.6196     2.0000     1.7321     2.9792 
   C  13    1.0000     4.5992     6.8831     3.4641     3.6055     4.4208 
   C  14    1.7321     5.5765     7.6339     4.3590     4.5826     5.2800 
   C  15    2.6458     6.2794     8.5739     5.1962     5.2915     6.1500 
   C  16    2.0000     5.9755     7.5460     4.5826     5.0001     5.4101 
   C  17    4.9282     3.0519     1.0000     2.6708     3.3251     1.7320 
   C  18    3.4641     7.2370     9.3493     6.0828     6.2450     7.0111 
   C  19    3.0000     6.9750     8.4167     5.5678     6.0000     6.3720 
   C  20    3.6055     7.5488     9.2776     6.2450     6.5575     7.1096 
   H  21    1.8397     3.0271     4.1165     1.4158     2.2901     1.9871 
   H  22    4.4380     0.6200     4.1221     2.2100     1.4478     2.2072 
   H  23    4.8521     1.4478     2.4148     2.2072     2.2072     1.4479 
   H  24    3.1408     1.9872     5.5671     2.2901     1.4158     3.0272 
   H  25    4.0734     3.1928     1.9884     2.2458     3.1295     1.5967 
   H  26    3.3488     2.6646     2.5914     1.4886     2.4292     1.0812 
   H  27    1.8397     3.2152     6.2393     2.6200     2.2901     3.5979 
   H  28    1.5967     4.8799     7.3938     3.8917     3.8981     4.8716 
   H  29    1.0812     4.0967     6.6350     3.1022     3.1102     4.0869 
   H  30    2.8292     6.1804     8.7157     5.2331     5.2101     6.2116 
   H  31    1.7732     5.6713     7.0085     4.2029     4.7206     4.9727 
   H  32    4.0130     7.6919     9.9236     6.6018     6.7055     7.5462 
   H  33    3.3533     7.2892     8.4638     5.8194     6.3328     6.5642 
   H  34    4.2100     8.1629     9.8140     6.8428     7.1725     7.6940 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5961     0.0000 
   C   9    1.0001     3.3000     0.0000 
   C  10    2.0000     2.5961     1.7321     0.0000 
   C  11    2.2533     1.7764     3.2419     3.4783     0.0000 
   C  12    1.7321     3.3000     1.0000     1.0001     3.7444     0.0000 
   C  13    2.6458     5.0189     1.7320     3.0000     4.8850     2.0000 
   C  14    3.4642     5.9447     2.6458     4.0001     5.6379     3.0000 
   C  15    4.3590     6.7446     3.4641     4.5826     6.5741     3.6055 
   C  16    3.6056     6.1919     3.0000     4.5827     5.5925     3.6056 
   C  17    3.2470     2.0846     4.2281     4.2883     1.0000     4.6691 
   C  18    5.1962     7.6576     4.3589     5.5678     7.3580     4.5826 
   C  19    4.5826     7.1756     4.0000     5.5678     6.4959     4.5826 
   C  20    5.2915     7.8510     4.5826     6.0000     7.3232     5.0000 
   H  21    0.6200     2.8921     1.4158     2.6200     2.1272     2.2901 
   H  22    3.1226     1.4478     3.4394     2.0431     3.1515     3.0069 
   H  23    3.1773     0.6200     3.9140     3.1773     1.9694     3.9140 
   H  24    2.6200     2.8921     2.2901     0.6200     3.9874     1.4158 
   H  25    2.5120     2.3930     3.5109     3.9761     0.6199     4.1324 
   H  26    1.7283     2.0449     2.7283     3.2183     0.6201     3.3360 
   H  27    2.2901     3.8842     1.4158     1.4158     4.3604     0.6200 
   H  28    3.1512     5.3925     2.1828     3.1671     5.4040     2.1943 
   H  29    2.4060     4.5955     1.4155     2.4267     4.6559     1.4332 
   H  30    4.4727     6.7271     3.5191     4.4187     6.7201     3.4849 
   H  31    3.2070     5.8026     2.7430     4.4187     5.0805     3.4849 
   H  32    5.7415     8.1581     4.8707     5.9770     7.9279     5.0104 
   H  33    4.8213     7.4144     4.3433     5.9770     6.5958     5.0104 
   H  34    5.8809     8.4507     5.1927     6.6200     7.8756     5.6199 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0001     0.0000 
   C  15    1.7321     1.0000     0.0000 
   C  16    1.7321     1.0000     1.7320     0.0000 
   C  17    5.8839     6.6356     7.5739     6.5657     0.0000 
   C  18    2.6458     1.7320     1.0000     2.0000     8.3531     0.0000 
   C  19    2.6458     1.7320     2.0000     1.0000     7.4511     1.7320 
   C  20    3.0000     2.0000     1.7320     1.7320     8.2977     1.0000 
   H  21    2.8292     3.5192     4.4727     3.4850     3.1201     5.2331 
   H  22    4.9773     5.9700     6.6121     6.4366     3.5301     7.5885 
   H  23    5.6361     6.5567     7.3630     6.7816     1.9634     8.2727 
   H  24    3.3533     4.3434     4.8213     5.0105     4.7377     5.8194 
   H  25    5.0605     5.7338     6.7002     5.5791     1.0812     7.4269 
   H  26    4.3210     5.0441     5.9916     4.9757     1.5968     6.7579 
   H  27    1.7732     2.7431     3.2070     3.4849     5.2887     4.2029 
   H  28    0.6199     1.0812     1.4156     2.0295     6.3981     2.4060 
   H  29    0.6199     1.5968     2.1829     2.3451     5.6436     3.1512 
   H  30    1.8397     1.4158     0.6200     2.2901     7.7176     1.4158 
   H  31    1.8397     1.4158     2.2901     0.6201     6.0387     2.6200 
   H  32    3.1408     2.2900     1.4157     2.6199     8.9255     0.6200 
   H  33    3.1408     2.2901     2.6200     1.4158     7.5214     2.2901 
   H  34    3.6200     2.6199     2.2900     2.2900     8.8414     1.4158 

              C  19      C  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   H  21    4.4187     5.2101     0.0000 
   H  22    7.4361     7.9608     3.6199     0.0000 
   H  23    7.7597     8.4520     3.4234     1.7220     0.0000 
   H  24    5.9770     6.3328     3.2400     2.0175     3.4234     0.0000 
   H  25    6.4337     7.3081     2.2337     3.7702     2.5445     4.5143 
   H  26    5.8761     6.7070     1.5253     3.2744     2.3803     3.7771 
   H  27    4.4187     4.7206     2.8059     3.4575     4.4924     1.6200 
   H  28    2.8113     2.9561     3.3946     5.1988     6.0125     3.4185 
   H  29    3.2657     3.5888     2.7170     4.4374     5.2155     2.7467 
   H  30    2.6200     2.2901     4.6667     6.4618     7.3470     4.5826 
   H  31    1.4158     2.2901     3.0074     6.1680     6.3762     4.9003 
   H  32    2.2900     1.4158     5.8080     8.0136     8.7761     6.1810 
   H  33    0.6200     1.4158     4.5826     7.7787     7.9811     6.4201 
   H  34    1.4157     0.6200     5.7745     8.5787     9.0487     6.9508 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    4.7361     3.9390     0.0000 
   H  28    5.6143     4.8584     1.7992     0.0000 
   H  29    4.9018     4.1300     1.1541     0.7970     0.0000 
   H  30    6.8994     6.1602     3.0074     1.3415     2.1355     0.0000 
   H  31    5.0299     4.4608     3.4724     2.2860     2.3980     2.8059 
   H  32    8.0145     7.3332     4.5826     2.8161     3.5955     1.6199 
   H  33    6.4755     5.9773     4.9003     3.3700     3.7574     3.2400 
   H  34    7.8357     7.2572     5.3371     3.5650     4.2079     2.8059 

              H  31      H  32      H  33      H  34
              --------------------------------------------
   H  31    0.0000 
   H  32    3.2400     0.0000 
   H  33    1.6200     2.8059     0.0000 
   H  34    2.8059     1.6200     1.6199     0.0000 



ATOMIC CHARGES
   O   1   -0.4873575935
   N   2   -0.3603346596
   N   3   -0.1962243166
   C   4    0.0072426987
   C   5    0.0469871258
   C   6   -0.0085106898
   C   7   -0.0104804193
   C   8    0.0068798086
   C   9    0.1216832898
   C  10   -0.0343380969
   C  11    0.0617845611
   C  12   -0.0179499543
   C  13    0.1146319368
   C  14   -0.0104012923
   C  15   -0.0553591386
   C  16   -0.0553591386
   C  17    0.0672531219
   C  18   -0.0613951828
   C  19   -0.0613951828
   C  20   -0.0617390150
   H  21    0.0660669442
   H  22    0.1653432736
   H  23    0.0810040252
   H  24    0.0639345248
   H  25    0.0467359937
   H  26    0.0467359937
   H  27    0.0654651165
   H  28    0.0747652751
   H  29    0.0747652751
   H  30    0.0621358976
   H  31    0.0621358976
   H  32    0.0617677771
   H  33    0.0617677771
   H  34    0.0617583660


BOND ANGLES
   9    1   13  Car   O3   C3    119.999
   5    2    8  Car  Nar  Car    108.101
   5    2   22  Car  Nar   HC    125.949
   8    2   22  Car  Nar   HC    125.950
   5    4    6  Car  Car  Car    107.855
   5    4    7  Car  Car  Car    120.001
   6    4    7  Car  Car  Car    132.144
   2    5    4  Nar  Car  Car    107.850
   2    5   10  Nar  Car  Car    132.149
   4    5   10  Car  Car  Car    120.001
   4    6    8  Car  Car  Car    108.092
   4    6   11  Car  Car   C3    125.957
   8    6   11  Car  Car   C3    125.951
   4    7    9  Car  Car  Car    120.001
   4    7   21  Car  Car   HC    120.001
   9    7   21  Car  Car   HC    119.998
   2    8    6  Nar  Car  Car    108.101
   2    8   23  Nar  Car   HC    125.951
   6    8   23  Car  Car   HC    125.948
   1    9    7   O3  Car  Car    120.001
   1    9   12   O3  Car  Car    120.001
   7    9   12  Car  Car  Car    119.998
   5   10   12  Car  Car  Car    120.001
   5   10   24  Car  Car   HC    120.001
  12   10   24  Car  Car   HC    119.998
   6   11   17  Car   C3   C1    120.001
   6   11   25  Car   C3   HC    159.994
   6   11   26  Car   C3   HC     79.992
  17   11   25   C1   C3   HC     80.004
  17   11   26   C1   C3   HC    160.007
  25   11   26   HC   C3   HC     80.002
   9   12   10  Car  Car  Car    119.998
   9   12   27  Car  Car   HC    120.002
  10   12   27  Car  Car   HC    120.000
   1   13   14   O3   C3  Car    120.001
   1   13   28   O3   C3   HC    160.002
   1   13   29   O3   C3   HC     80.000
  14   13   28  Car   C3   HC     79.997
  14   13   29  Car   C3   HC    159.999
  28   13   29   HC   C3   HC     80.002
  13   14   15   C3  Car  Car    120.001
  13   14   16   C3  Car  Car    119.998
  15   14   16  Car  Car  Car    120.001
  14   15   18  Car  Car  Car    119.999
  14   15   30  Car  Car   HC    120.001
  18   15   30  Car  Car   HC    120.001
  14   16   19  Car  Car  Car    120.001
  14   16   31  Car  Car   HC    119.997
  19   16   31  Car  Car   HC    120.002
   3   17   11   N1   C1   C3    179.974
  15   18   20  Car  Car  Car    120.001
  15   18   32  Car  Car   HC    119.998
  20   18   32  Car  Car   HC    120.002
  16   19   20  Car  Car  Car    119.999
  16   19   33  Car  Car   HC    120.001
  20   19   33  Car  Car   HC    120.001
  18   20   19  Car  Car  Car    120.001
  18   20   34  Car  Car   HC    120.002
  19   20   34  Car  Car   HC    119.998


TORSION ANGLES
  13    1    9    7    179.974
  13    1    9   12      0.026
   9    1   13   14    179.974
   9    1   13   28      0.026
   9    1   13   29      0.026
   8    2    5    4      0.026
   8    2    5   10    179.974
  22    2    5    4    179.974
  22    2    5   10      0.026
   5    2    8    6      0.026
   5    2    8   23    179.974
  22    2    8    6    179.974
  22    2    8   23      0.026
   6    4    5    2      0.026
   6    4    5   10    179.974
   7    4    5    2    179.974
   7    4    5   10      0.026
   5    4    6    8      0.026
   5    4    6   11    179.974
   7    4    6    8    179.974
   7    4    6   11      0.026
   5    4    7    9      0.026
   5    4    7   21    179.974
   6    4    7    9    179.974
   6    4    7   21      0.026
   2    5   10   12    179.974
   2    5   10   24      0.026
   4    5   10   12      0.026
   4    5   10   24    179.974
   4    6    8    2      0.026
   4    6    8   23    179.974
  11    6    8    2    179.974
  11    6    8   23      0.026
   4    6   11   17    179.974
   4    6   11   25      0.026
   4    6   11   26      0.026
   8    6   11   17      0.026
   8    6   11   25    179.974
   8    6   11   26    179.974
   4    7    9    1    179.974
   4    7    9   12      0.026
  21    7    9    1      0.026
  21    7    9   12    179.974
   1    9   12   10    179.974
   1    9   12   27      0.026
   7    9   12   10      0.026
   7    9   12   27    179.974
   5   10   12    9      0.026
   5   10   12   27    179.974
  24   10   12    9    179.974
  24   10   12   27      0.026
   6   11   17    3      0.026
  25   11   17    3    179.974
  26   11   17    3    179.974
   1   13   14   15    179.974
   1   13   14   16      0.026
  28   13   14   15      0.026
  28   13   14   16    179.974
  29   13   14   15      0.026
  29   13   14   16    179.974
  13   14   15   18    179.974
  13   14   15   30      0.026
  16   14   15   18      0.026
  16   14   15   30    179.974
  13   14   16   19    179.974
  13   14   16   31      0.026
  15   14   16   19      0.026
  15   14   16   31    179.974
  14   15   18   20      0.026
  14   15   18   32    179.974
  30   15   18   20    179.974
  30   15   18   32      0.026
  14   16   19   20      0.026
  14   16   19   33    179.974
  31   16   19   20    179.974
  31   16   19   33      0.026
  15   18   20   19      0.026
  15   18   20   34    179.974
  32   18   20   19    179.974
  32   18   20   34      0.026
  16   19   20   18      0.026
  16   19   20   34    179.974
  33   19   20   18    179.974
  33   19   20   34      0.026