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3-Bromo-1H-indole-2-carboxylic acid Ethyl Ester
3-Bromo-1H-indole-2-carboxylic acid Ethyl Ester ID: API-9495
CAS:91348-45-7
Supplier:APIchem

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SMILES:Brc1c2c([nH]c1C(=O)OCC)cccc2	ChemMol.com
FORMULA: C11H10BrNO2
MASS: 268.1066
EXACT MASS: 266.9894906
INTERATOMIC DISTANCES

             Br   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   O   2    3.1645     0.0000 
   O   3    1.9835     1.7320     0.0000 
   N   4    2.5787     2.0845     2.6707     0.0000 
   C   5    1.7763     3.3236     3.0519     1.6117     0.0000 
   C   6    2.5818     3.0519     3.3236     0.9941     1.0000     0.0000 
   C   7    1.7763     1.7320     1.7320     0.9940     1.6095     1.6095 
   C   8    1.0000     2.6707     2.0845     1.6094     0.9941     1.6117 
   C   9    2.2532     4.3197     3.8982     2.5576     1.0000     1.7320 
   C  10    3.4782     3.8982     4.3197     1.8228     1.7320     1.0000 
   C  11    2.1682     1.0000     1.0000     1.7763     2.5788     2.5788 
   C  12    3.2418     4.9540     4.7759     2.9792     1.7320     2.0000 
   C  13    3.7443     4.7759     4.9540     2.6956     2.0000     1.7320 
   C  14    3.8158     1.0000     2.0000     3.0842     4.2551     4.0465 
   C  15    4.7826     1.7320     2.9999     3.7016     5.0499     4.6944 
   H  16    3.1515     1.9634     2.9469     0.6201     2.2101     1.4479 
   H  17    2.1272     4.6215     3.9682     3.0271     1.4158     2.2901 
   H  18    3.9873     3.9682     4.6215     1.9872     2.2901     1.4158 
   H  19    3.6503     5.5575     5.2991     3.5979     2.2900     2.6199 
   H  20    4.3602     5.2991     5.5575     3.2152     2.6199     2.2900 
   H  21    3.3386     1.0812     1.4331     3.0262     3.9943     3.9298 
   H  22    4.1309     1.5967     2.1943     3.6693     4.7547     4.6151 
   H  23    4.9608     2.1114     3.0633     4.1665     5.4191     5.1500 
   H  24    5.3881     2.2901     3.6200     4.1598     5.5760     5.1531 
   H  25    4.6803     1.5201     3.0634     3.2883     4.7334     4.2803 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.9940     0.0000 
   C   9    2.5962     1.8228     0.0000 
   C  10    2.5962     2.5576     2.0000     0.0000 
   C  11    1.0000     1.7763     3.5401     3.5401     0.0000 
   C  12    3.3000     2.6956     1.0000     1.7320     4.2911     0.0000 
   C  13    3.3000     2.9792     1.7320     1.0000     4.2911     1.0000 
   C  14    2.6457     3.5071     5.2394     4.8977     1.7320     5.9216 
   C  15    3.4641     4.3906     6.0481     5.4453     2.6457     6.6478 
   H  16    1.4479     2.2072     3.1227     2.0433     1.9694     3.4394 
   H  17    2.8922     1.9872     0.6200     2.6200     3.7625     1.4158 
   H  18    2.8922     3.0271     2.6200     0.6200     3.7625     2.2901 
   H  19    3.8842     3.2152     1.4157     2.2900     4.8667     0.6200 
   H  20    3.8842     3.5979     2.2900     1.4157     4.8667     1.4158 
   H  21    2.4059     3.1591     4.9500     4.8457     1.4155     5.7044 
   H  22    3.1512     3.9457     5.7227     5.4894     2.1829     6.4486 
   H  23    3.8121     4.6837     6.4081     5.9478     2.9083     7.0653 
   H  24    4.0130     4.9606     6.5760     5.8453     3.2380     7.1314 
   H  25    3.1995     4.1697     5.7327     4.9694     2.5121     6.2639 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.7735     0.0000 
   C  15    6.3819     1.0000     0.0000 
   H  16    3.0069     2.9388     3.4078     0.0000 
   H  17    2.2901     5.4909     6.3523     3.6200     0.0000 
   H  18    1.4158     4.9536     5.3971     2.0176     3.2400     0.0000 
   H  19    1.4158     6.5180     7.2585     4.0585     1.6199     2.8059 
   H  20    0.6200     6.2990     6.8610     3.4575     2.8059     1.6199 
   H  21    5.6595     0.6200     1.5968     3.0072     5.1424     4.9789 
   H  22    6.3464     0.6200     1.0812     3.5516     5.9317     5.5630 
   H  23    6.8610     1.1766     0.6200     3.9280     6.6672     5.9361 
   H  24    6.8058     1.6200     0.6201     3.8030     6.9052     5.7427 
   H  25    5.9290     1.1767     0.6201     2.9266     6.0844     4.8772 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.6200     0.0000 
   H  21    6.2821     6.2159     0.0000 
   H  22    7.0354     6.8832     0.7971     0.0000 
   H  23    7.6677     7.3612     1.6343     0.8923     0.0000 
   H  24    7.7470     7.2570     2.2129     1.6309     0.8769     0.0000 
   H  25    6.8807     6.3819     1.7881     1.5201     1.2401     0.8769 

              H  25
              -----------
   H  25    0.0000 



ATOMIC CHARGES
  Br   1   -0.0472574968
   O   2   -0.4604060577
   O   3   -0.2432705665
   N   4   -0.3481485557
   C   5    0.0144607244
   C   6    0.0481502354
   C   7    0.1395008294
   C   8    0.0572434485
   C   9   -0.0515035380
   C  10   -0.0377492039
   C  11    0.3567631660
   C  12   -0.0610415187
   C  13   -0.0597830318
   C  14    0.0900341123
   C  15   -0.0305769457
   H  16    0.1661258134
   H  17    0.0624421502
   H  18    0.0638215477
   H  19    0.0617778405
   H  20    0.0618219640
   H  21    0.0694569022
   H  22    0.0694569022
   H  23    0.0262270929
   H  24    0.0262270929
   H  25    0.0262270929


BOND ANGLES
  11    2   14   C2   O3   C3    120.001
   6    4    7  Car  Nar  Car    108.103
   6    4   16  Car  Nar   HC    125.944
   7    4   16  Car  Nar   HC    125.953
   6    5    8  Car  Car  Car    107.848
   6    5    9  Car  Car  Car    120.001
   8    5    9  Car  Car  Car    132.151
   4    6    5  Nar  Car  Car    107.848
   4    6   10  Nar  Car  Car    132.151
   5    6   10  Car  Car  Car    120.001
   4    7    8  Nar  Car  Car    108.098
   4    7   11  Nar  Car   C2    125.951
   8    7   11  Car  Car   C2    125.951
   1    8    5   Br  Car  Car    125.944
   1    8    7   Br  Car  Car    125.953
   5    8    7  Car  Car  Car    108.103
   5    9   12  Car  Car  Car    119.999
   5    9   17  Car  Car   HC    120.001
  12    9   17  Car  Car   HC    120.001
   6   10   13  Car  Car  Car    119.999
   6   10   18  Car  Car   HC    120.001
  13   10   18  Car  Car   HC    120.001
   2   11    3   O3   C2   O2    119.999
   2   11    7   O3   C2  Car    120.001
   3   11    7   O2   C2  Car    120.001
   9   12   13  Car  Car  Car    120.001
   9   12   19  Car  Car   HC    119.998
  13   12   19  Car  Car   HC    120.002
  10   13   12  Car  Car  Car    120.001
  10   13   20  Car  Car   HC    119.998
  12   13   20  Car  Car   HC    120.002
   2   14   15   O3   C3   C3    120.001
   2   14   21   O3   C3   HC     79.997
   2   14   22   O3   C3   HC    160.004
  15   14   21   C3   C3   HC    160.002
  15   14   22   C3   C3   HC     79.995
  21   14   22   HC   C3   HC     80.007
  14   15   23   C3   C3   HC     89.999
  14   15   24   C3   C3   HC    179.974
  14   15   25   C3   C3   HC     90.004
  23   15   24   HC   C3   HC     90.005
  23   15   25   HC   C3   HC    179.974
  24   15   25   HC   C3   HC     89.992


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