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4-Bromo-1H-indole-2-carboxylic acid ethyl ester
4-Bromo-1H-indole-2-carboxylic acid ethyl ester ID: API-28902
CAS:103858-52-2
Supplier:APIchem

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SMILES:[nH]1c(cc2c(cccc12)Br)C(=O)OCC	ChemMol.com
FORMULA: C11H10BrNO2
MASS: 268.1066
EXACT MASS: 266.9894906
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.5231     0.0000 
   C   3    2.4643     1.5230     0.0000 
   C   4    2.4643     2.4642     1.5229     0.0000 
   C   5    3.9051     3.9666     2.7826     1.5230     0.0000 
   C   6    4.5467     5.0394     4.1133     2.6379     1.5230     0.0000 
   C   7    4.1133     5.0394     4.5467     3.0460     2.6379     1.5230 
   C   8    2.7826     3.9666     3.9050     2.6379     3.0460     2.6379 
   C   9    1.5230     2.4642     2.4642     1.5230     2.6379     3.0460 
   C  10    2.7140     1.5230     2.7140     3.9409     5.4046     6.5489 
   O  11    3.1809     2.6379     4.0766     5.0742     6.5913     7.5580 
   O  12    4.0766     2.6379     3.1809     4.6615     5.9506     7.2873 
  Br  13    5.0952     4.7637     3.3089     2.6379     1.5230     2.6379 
   C  14    5.3501     4.0295     4.7035     6.1763     7.4729     8.8067 
   C  15    6.6959     5.2758     5.6421     7.1627     8.3068     9.7331 

              C   7      C   8      C   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.5230     0.0000 
   C   9    2.6379     1.5230     0.0000 
   C  10    6.5489     5.4046     3.9409     0.0000 
   O  11    7.2874     5.9506     4.6616     1.5230     0.0000 
   O  12    7.5580     6.5912     5.0742     1.5230     2.6379     0.0000 
  Br  13    4.0295     4.5690     4.0295     6.0140     7.3771     6.1928 
   C  14    9.0319     7.9924     6.4934     2.6379     3.0460     1.5230 
   C  15   10.1375     9.2235     7.7032     4.0295     4.5690     2.6379 

             Br  13      C  14      C  15
              ---------------------------------
  Br  13    0.0000 
   C  14    7.6672     0.0000 
   C  15    8.2417     1.5230     0.0000 



ATOMIC CHARGES
   N   1   -0.2388039845
   C   2    0.1566693827
   C   3    0.0276845723
   C   4    0.0255762694
   C   5    0.0360513610
   C   6    0.0067938524
   C   7    0.0020498201
   C   8    0.0191316105
   C   9    0.0820186239
   C  10    0.3591319048
   O  11   -0.2431866303
   O  12   -0.4443940994
  Br  13   -0.0489491914
   C  14    0.2089438267
   C  15    0.0512826816


BOND ANGLES
   2    1    9  Car  Nar  Car    107.996
   1    2    3  Nar  Car  Car    108.001
   1    2   10  Nar  Car   C2    125.999
   3    2   10  Car  Car   C2    126.001
   2    3    4  Car  Car  Car    108.001
   3    4    5  Car  Car  Car    132.001
   3    4    9  Car  Car  Car    108.000
   5    4    9  Car  Car  Car    119.999
   4    5    6  Car  Car  Car    120.000
   4    5   13  Car  Car   Br    119.999
   6    5   13  Car  Car   Br    120.001
   5    6    7  Car  Car  Car    120.001
   6    7    8  Car  Car  Car    120.001
   7    8    9  Car  Car  Car    120.000
   1    9    8  Nar  Car  Car    131.998
   4    9    8  Car  Car  Car    119.999
   1    9    4  Nar  Car  Car    108.003
  11   10   12   O2   C2   O3    120.000
   2   10   11  Car   C2   O2    119.999
   2   10   12  Car   C2   O3    120.001
  10   12   14   C2   O3   C3    120.001
  12   14   15   O3   C3   C3    119.999


TORSION ANGLES
   9    1    2    3      0.026
   9    1    2   10    179.974
   1    2    3    4      0.026
  10    2    3    4    179.974
   2    3    4    5    179.974
   2    3    4    9      0.026
   3    4    5    6    179.974
   3    4    5   13      0.026
   9    4    5    6      0.026
   9    4    5   13    179.974
   4    5    6    7      0.026
  13    5    6    7    179.974
   5    6    7    8      0.026
   6    7    8    9      0.026
   7    8    9    1    179.974
   7    8    9    4      0.026
   2    1    9    8    179.974
   2    1    9    4      0.026
   3    4    9    8    179.974
   3    4    9    1      0.026
   5    4    9    8      0.026
   5    4    9    1    179.974
  11   10   12   14      0.026
   2   10   12   14    179.974
   1    2   10   11      0.026
   1    2   10   12    179.974
   3    2   10   11    179.974
   3    2   10   12      0.026
  10   12   14   15    179.974