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ethyl 6-bromo-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate

ethyl 6-bromo-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate ID: BBC/390
CAS:131707-24-9
Supplier:Aronis

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SMILES:c1(c(n(c2c1cc(c(c2)Br)O)C)CSc1ccccc1)C(=O)OCC	
FORMULA: C19H18BrNO3S
MASS: 420.3201
EXACT MASS: 419.0190764
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3336     0.0000 
   N   3    2.1500     1.3268     0.0000 
   C   4    1.3163     2.1399     2.1404     0.0000 
   C   5    2.1404     2.1373     1.3163     1.3250     0.0000 
   C   6    3.4118     3.4629     2.4267     2.3133     1.3443     0.0000 
   C   7    1.3295     2.3702     3.4378     2.3629     3.4319     4.6379 
   C   8    2.4383     3.4744     3.4148     1.3510     2.3125     2.6667 
   C   9    2.3721     1.3333     2.3759     3.4305     3.4321     4.7237 
   C  10    3.9636     4.3955     3.5863     2.6652     2.3125     1.3335 
   C  11    3.5863     4.3967     3.9636     2.3125     2.6652     2.3071 
   S  12    3.5660     2.3071     2.7845     4.4237     4.0633     5.1991 
   O  13    2.3013     3.5620     4.4265     2.7707     4.0605     5.0459 
   C  14    3.4389     2.3607     1.3321     3.4359     2.3688     3.0086 
  Br  15    5.2904     5.6534     4.7194     3.9945     3.5261     2.3000 
   O  16    2.3014     2.7768     4.0657     3.5467     4.4161     5.7112 
   O  17    4.7276     5.6634     5.2977     3.5343     4.0017     3.5270 
   C  18    4.6775     3.5234     4.1173     5.6632     5.3884     6.5320 
   C  19    2.6658     2.4464     3.7542     3.9766     4.4855     5.8297 
   C  20    5.8392     4.5970     4.9236     6.7066     6.2374     7.2465 
   C  21    4.8896     3.9875     4.8914     6.0568     6.0577     7.3076 
   C  22    3.9823     3.6488     4.9019     5.2926     5.7486     7.0906 
   C  23    6.1829     5.3083     6.1887     7.3700     7.3731     8.6113 
   C  24    6.9711     5.7917     6.2243     7.9254     7.5325     8.5700 
   C  25    7.1219     6.0930     6.7712     8.2195     8.0347     9.1857 

              C   7      C   8      C   9      C  10      C  11      S  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.0153     0.0000 
   C   9    2.8869     4.7310     0.0000 
   C  10    4.9834     2.2936     5.7182     0.0000 
   C  11    4.3174     1.3185     5.7172     1.3250     0.0000 
   S  12    4.2182     5.7702     1.3366     6.3649     6.6008     0.0000 
   O  13    1.3361     2.7845     4.2175     5.0380     4.0707     5.5439 
   C  14    4.6750     4.6440     2.8888     4.3250     4.9900     2.6386 
  Br  15    6.3050     3.5071     6.9582     1.3293     2.2999     7.4979 
   O  16    1.3247     4.3319     2.6394     6.2090     5.6239     3.9160 
   O  17    5.2355     2.2958     6.9647     2.3040     1.3365     7.9044 
   C  18    5.0817     6.9942     2.3071     7.6944     7.8892     1.3333 
   C  19    2.3046     5.0421     1.6937     6.5812     6.2455     2.7847 
   C  20    6.3552     8.0556     3.5094     8.4912     8.8415     2.2900 
   C  21    4.9400     7.3169     2.6542     8.3600     8.3594     2.3004 
   C  22    3.5066     6.3466     2.5999     7.8863     7.5604     3.2505 
   C  23    6.1312     8.6172     3.9750     9.6781     9.6758     3.5094 
   C  24    7.3333     9.2660     4.6012     9.8030    10.1080     3.5102 
   C  25    7.2403     9.5199     4.7912    10.3441    10.4883     3.9876 

              O  13      C  14     Br  15      O  16      O  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   C  14    5.7349     0.0000 
  Br  15    6.2887     5.2355     0.0000 
   O  16    2.3085     5.1147     7.5377     0.0000 
   O  17    4.6840     6.3185     2.6584     6.5600     0.0000 
   C  18    6.4147     3.8793     8.8311     4.4615     9.1775     0.0000 
   C  19    3.5283     4.5242     7.8945     1.3333     7.3352     3.1547 
   C  20    7.6912     4.3461     9.5321     5.7797    10.1589     1.3195 
   C  21    6.2157     4.9366     9.5767     4.0196     9.5837     1.3231 
   C  22    4.6052     5.4775     9.1941     2.2967     8.6356     3.0538 
   C  23    7.3604     6.1363    10.8877     5.0907    10.8919     2.2917 
   C  24    8.6569     5.6794    10.8594     6.5832    11.4145     2.2942 
   C  25    8.5147     6.4591    11.4851     6.2943    11.7526     2.6542 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.4740     0.0000 
   C  21    2.7025     2.2959     0.0000 
   C  22    1.3165     4.2821     2.0880     0.0000 
   C  23    3.8367     2.6596     1.3209     2.8928     0.0000 
   C  24    5.2499     1.3333     2.6550     4.7378     2.3084     0.0000 
   C  25    4.9935     2.3113     2.3008     4.1793     1.3356     1.3366 

              C  25
              -----------
   C  25    0.0000 



ATOMIC CHARGES
   C   1    0.0895944720
   C   2    0.0545882950
   N   3   -0.3275801495
   C   4    0.0263552192
   C   5    0.0606268938
   C   6    0.0270846671
   C   7    0.3423753166
   C   8    0.0442236678
   C   9    0.1058920175
   C  10    0.0748566378
   C  11    0.2019150829
   S  12   -0.1072679277
   O  13   -0.2448508647
   C  14    0.1301421445
  Br  15   -0.0456245656
   O  16   -0.4454058357
   O  17   -0.2860419388
   C  18    0.0255847164
   C  19    0.2088942954
   C  20    0.0061599613
   C  21    0.0061599613
   C  22    0.0512819826
   C  23    0.0005019269
   C  24    0.0005019269
   C  25    0.0000320969


BOND ANGLES
   2    1    4  Car  Car  Car    107.713
   2    1    7  Car  Car   C2    125.758
   4    1    7  Car  Car   C2    126.529
   1    2    3  Car  Car  Nar    107.835
   1    2    9  Car  Car   C3    125.615
   3    2    9  Nar  Car   C3    126.550
   2    3   14  Car  Nar   C3    125.206
   2    3    5  Car  Nar  Car    107.926
   5    3   14  Car  Nar   C3    126.868
   1    4    5  Car  Car  Car    108.263
   1    4    8  Car  Car  Car    132.166
   5    4    8  Car  Car  Car    119.571
   4    5    6  Car  Car  Car    120.141
   3    5    4  Nar  Car  Car    108.263
   3    5    6  Nar  Car  Car    131.596
   5    6   10  Car  Car  Car    119.448
   1    7   13  Car   C2   O2    119.388
   1    7   16  Car   C2   O3    120.248
  13    7   16   O2   C2   O3    120.364
   4    8   11  Car  Car  Car    120.054
   2    9   12  Car   C3   S3    119.561
  11   10   15  Car  Car   Br    120.103
   6   10   11  Car  Car  Car    120.411
   6   10   15  Car  Car   Br    119.486
   8   11   10  Car  Car  Car    120.375
  10   11   17  Car  Car   O3    119.924
   8   11   17  Car  Car   O3    119.701
   9   12   18   C3   S3  Car    119.561
   7   16   19   C2   O3   C3    120.234
  12   18   20   S3  Car  Car    119.361
  12   18   21   S3  Car  Car    119.995
  20   18   21  Car  Car  Car    120.644
  16   19   22   O3   C3   C3    120.159
  18   20   24  Car  Car  Car    119.722
  18   21   23  Car  Car  Car    120.176
  21   23   25  Car  Car  Car    120.024
  20   24   25  Car  Car  Car    119.922
  23   25   24  Car  Car  Car    119.512


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