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5-Benzyloxy-2-(4-benzyloxy-phenyl)-3-methyl-1H-indole
5-Benzyloxy-2-(4-benzyloxy-phenyl)-3-methyl-1H-indole ID: B187310
CAS:198479-63-9
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1([nH]c2c(c1C)cc(OCc1ccccc1)cc2)c1ccc(OCc2ccccc2)cc1	
FORMULA: C29H25NO2
MASS: 419.5143
EXACT MASS: 419.1885290
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.8326     0.0000 
   C   3    0.8351     1.3500     0.0000 
   C   4    1.3441     1.3452     0.8301     0.0000 
   C   5    1.3426     0.8275     1.3470     0.8333     0.0000 
   C   6    0.8209     1.4779     1.4702     2.1378     2.1401     0.0000 
   C   7    2.1635     2.1302     1.5157     0.8305     1.4414     2.9355 
   C   8    2.1667     1.5208     2.1331     1.4393     0.8341     2.9449 
   C   9    1.4218     1.7252     2.2092     2.7516     2.5280     0.8254 
   C  10    1.4235     2.2119     1.7174     2.5236     2.7501     0.8192 
   C  11    2.7425     2.4729     2.2372     1.4333     1.6574     3.5549 
   O  12    3.5210     3.2946     2.9367     2.1835     2.4807     4.3213 
   O  13    3.2959     3.8475     3.8429     4.5914     4.5925     2.4750 
   C  14    2.4709     3.0381     3.0348     3.7708     3.7713     1.6500 
   C  15    1.4823     2.1516     0.8262     1.4761     2.1481     1.7976 
   C  16    2.7449     2.2395     2.4764     1.6579     1.4375     3.5598 
   C  17    4.1580     3.8086     3.6552     2.8583     2.9813     4.9744 
   C  18    3.7756     4.2000     4.4195     5.1115     4.9946     2.9752 
   C  19    2.1786     2.9041     2.5425     3.3450     3.5210     1.4271 
   C  20    2.1741     2.5459     2.8971     3.5180     3.3450     1.4280 
   C  21    4.9245     4.6185     4.3652     3.5992     3.7912     5.7335 
   C  22    4.5887     5.0250     5.2094     5.9190     5.8184     3.7813 
   C  23    5.1230     4.9434     4.4660     3.7792     4.1314     5.9025 
   C  24    5.5906     5.2033     5.0899     4.2958     4.3808     6.4086 
   C  25    5.1430     5.4851     5.8224     6.4864     6.3009     4.3628 
   C  26    4.9376     5.4716     5.4665     6.2280     6.2294     4.1168 
   C  27    6.3419     5.9919     5.7979     5.0256     5.1660     7.1551 
   C  28    5.9393     6.3029     6.5974     7.2802     7.1160     5.1482 
   C  29    5.7627     6.2910     6.2862     7.0515     7.0527     4.9418 
   C  30    5.9340     5.7682     5.2583     4.5916     4.9568     6.7057 
   C  31    6.4956     6.2456     5.8711     5.1539     5.4205     7.2892 
   C  32    6.2200     6.6708     6.8101     7.5413     7.4626     5.4064 

              C   7      C   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.6583     0.0000 
   C   9    3.5787     3.2402     0.0000 
   C  10    3.2266     3.5817     1.4251     0.0000 
   C  11    0.8275     1.4280     4.1014     3.9505     0.0000 
   O  12    1.4250     2.1802     4.9030     4.6509     0.8233     0.0000 
   O  13    5.3559     5.3649     2.1823     2.1859     6.0203     6.7673 
   C  14    4.5433     4.5509     1.4264     1.4331     5.1978     5.9498 
   C  15    1.8703     2.8918     2.6200     1.6417     2.6879     3.2481 
   C  16    1.4352     0.8233     3.9599     4.1008     0.8250     1.4280 
   C  17    2.1769     2.4741     5.4889     5.3716     1.4250     0.8192 
   C  18    5.9093     5.7144     2.4750     2.8606     6.5171     7.2943 
   C  19    4.0509     4.3440     1.6512     0.8251     4.7741     5.4756 
   C  20    4.3354     4.0605     0.8208     1.6508     4.8969     5.6892 
   C  21    2.8542     3.3031     6.2807     6.0801     2.1835     1.4293 
   C  22    6.7092     6.5392     3.3000     3.5994     7.3311     8.1026 
   C  23    2.9670     3.7801     6.5253     6.1450     2.4741     1.6508 
   C  24    3.5982     3.7872     6.9034     6.8070     2.8625     2.1869 
   C  25    7.2962     6.9727     3.7771     4.2864     7.8711     8.6623 
   C  26    6.9821     6.9919     3.7728     3.7756     7.6588     8.3987 
   C  27    4.2875     4.5985     7.6788     7.5132     3.6002     2.8625 
   C  28    8.0837     7.7947     4.5893     5.0165     8.6746     9.4604 
   C  29    7.8019     7.8117     4.5854     4.5887     8.4827     9.2201 
   C  30    3.7727     4.5936     7.3413     6.9188     3.2995     2.4762 
   C  31    4.3604     4.9538     7.8792     7.5625     3.7822     2.9769 
   C  32    8.3196     8.1848     4.9459     5.1522     8.9610     9.7234 

              O  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   C  14    0.8250     0.0000 
   C  15    3.8184     3.0738     0.0000 
   C  16    6.0248     5.2017     3.1067     0.0000 
   C  17    7.4434     6.6201     4.0348     1.6508     0.0000 
   C  18    0.8254     1.4275     4.5009     6.4305     7.9267     0.0000 
   C  19    1.4352     0.8346     2.4036     4.9013     6.1960     2.1896 
   C  20    1.4342     0.8269     3.1570     4.7790     6.2949     1.6542 
   C  21    8.1896     7.3699     4.6558     2.4798     0.8290     8.6999 
   C  22    1.4295     2.1820     5.2388     7.2548     8.7439     0.8250 
   C  23    8.3063     7.5008     4.6121     2.9761     1.4280     8.8758 
   C  24    8.8794     8.0557     5.4349     2.9825     1.4375     9.3529 
   C  25    2.1806     2.8533     5.9265     7.7243     9.2657     1.4259 
   C  26    1.6417     2.4668     5.3717     7.6637     9.0827     1.4235 
   C  27    9.6170     8.7959     6.0789     3.7872     2.1900    10.1144 
   C  28    2.8533     3.5902     6.6576     8.5424    10.0746     2.1781 
   C  29    2.4668     3.2918     6.1700     8.4876     9.9069     2.1758 
   C  30    9.0905     8.2907     5.3550     3.7829     2.1833     9.6753 
   C  31    9.7140     8.9034     6.0408     4.1306     2.4798    10.2643 
   C  32    2.9711     3.7764     6.7712     8.8994    10.3779     2.4708 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.4375     0.0000 
   C  21    6.9048     7.0796     0.0000 
   C  22    2.8647     2.4793     9.5127     0.0000 
   C  23    6.9601     7.2971     0.8208     9.6731     0.0000 
   C  24    7.6317     7.7146     0.8305    10.1722     1.4306     0.0000 
   C  25    3.6001     2.9742    10.0535     0.8233    10.2624    10.6799 
   C  26    2.9711     2.9722     9.8237     0.8243     9.9194    10.5193 
   C  27    8.3380     8.4847     1.4333    10.9302     1.6553     0.8233 
   C  28    4.2885     3.7798    10.8579     1.4238    11.0507    11.4925 
   C  29    3.7771     3.7777    10.6459     1.4235    10.7337    11.3437 
   C  30    7.7277     8.1075     1.4259    10.4677     0.8254     1.6500 
   C  31    8.3804     8.6658     1.6508    11.0681     1.4293     1.4311 
   C  32    4.3680     4.1251    11.1395     1.6458    11.2756    11.8089 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.4334     0.0000 
   C  27   11.4557    11.2529     0.0000 
   C  28    0.8250     1.6529    12.2645     0.0000 
   C  29    1.6512     0.8250    12.0757     1.4293     0.0000 
   C  30   11.0680    10.6943     1.4342    11.8520    11.5046     0.0000 
   C  31   11.6382    11.3338     0.8333    12.4341    12.1503     0.8228 
   C  32    1.4285     1.4352    12.5612     0.8212     0.8311    12.0615 

              C  31      C  32
              ----------------------
   C  31    0.0000 
   C  32   12.6798     0.0000 



ATOMIC CHARGES
   C   1    0.0773112763
   N   2   -0.2456819700
   C   3   -0.0026554210
   C   4    0.0181500395
   C   5    0.0811796134
   C   6    0.0175381463
   C   7    0.0381430863
   C   8    0.0221987381
   C   9    0.0045980659
   C  10    0.0045980659
   C  11    0.1391405755
   O  12   -0.4706404800
   O  13   -0.4706416357
   C  14    0.1390535957
   C  15    0.0326562373
   C  16    0.0384582889
   C  17    0.2319844861
   C  18    0.2319844793
   C  19    0.0369629068
   C  20    0.0369629068
   C  21    0.0211608502
   C  22    0.0211608502
   C  23   -0.0006896248
   C  24   -0.0006896248
   C  25   -0.0006896248
   C  26   -0.0006896248
   C  27   -0.0002074836
   C  28   -0.0002074836
   C  29   -0.0002074836
   C  30   -0.0002074836
   C  31   -0.0000171340
   C  32   -0.0000171340


BOND ANGLES
   2    1    3  Nar  Car  Car    108.091
   2    1    6  Nar  Car  Car    126.710
   3    1    6  Car  Car  Car    125.199
   1    2    5  Car  Nar  Car    107.948
   1    3    4  Car  Car  Car    107.636
   1    3   15  Car  Car   C3    126.316
   4    3   15  Car  Car   C3    126.048
   3    4    7  Car  Car  Car    131.783
   3    4    5  Car  Car  Car    108.146
   5    4    7  Car  Car  Car    120.070
   2    5    8  Nar  Car  Car    132.472
   2    5    4  Nar  Car  Car    108.179
   4    5    8  Car  Car  Car    119.350
   1    6    9  Car  Car  Car    119.448
   1    6   10  Car  Car  Car    120.439
   9    6   10  Car  Car  Car    120.113
   4    7   11  Car  Car  Car    119.652
   5    8   16  Car  Car  Car    120.293
   6    9   20  Car  Car  Car    120.321
   6   10   19  Car  Car  Car    120.434
   7   11   12  Car  Car   O3    119.365
   7   11   16  Car  Car  Car    120.566
  12   11   16   O3  Car  Car    120.069
  11   12   17  Car   O3   C3    120.365
  14   13   18  Car   O3   C3    119.744
  13   14   19   O3  Car  Car    119.700
  13   14   20   O3  Car  Car    120.499
  19   14   20  Car  Car  Car    119.801
   8   16   11  Car  Car  Car    120.069
  12   17   21   O3   C3  Car    120.259
  13   18   22   O3   C3  Car    120.029
  10   19   14  Car  Car  Car    119.408
   9   20   14  Car  Car  Car    119.923
  17   21   23   C3  Car  Car    119.881
  17   21   24   C3  Car  Car    120.044
  23   21   24  Car  Car  Car    120.075
  18   22   25   C3  Car  Car    119.777
  18   22   26   C3  Car  Car    119.319
  25   22   26  Car  Car  Car    120.904
  21   23   30  Car  Car  Car    120.028
  21   24   27  Car  Car  Car    120.150
  22   25   28  Car  Car  Car    119.492
  22   26   29  Car  Car  Car    119.319
  24   27   31  Car  Car  Car    119.498
  25   28   32  Car  Car  Car    120.391
  26   29   32  Car  Car  Car    120.127
  23   30   31  Car  Car  Car    120.257
  27   31   30  Car  Car  Car    119.993
  28   32   29  Car  Car  Car    119.766


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