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Ethyl 6-bromoindole-2-carboxylate
Ethyl 6-bromoindole-2-carboxylate ID: API-28903
CAS:103858-53-3
Supplier:APIchem

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SMILES:c1([nH]c2c(c1)ccc(c2)Br)C(=O)OCC	ChemMol.com
FORMULA: C11H10BrNO2
MASS: 268.1066
EXACT MASS: 266.9894906
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.8292     0.0000 
   C   3    0.8259     1.3375     0.0000 
   C   4    1.3401     0.8288     1.3360     0.0000 
   C   5    0.8250     1.4740     1.4721     2.1401     0.0000 
   C   6    1.3401     1.3393     0.8275     0.8250     2.1401     0.0000 
   C   7    2.1551     1.5088     2.1213     0.8275     2.9334     1.4352 
   O   8    1.4280     2.2111     1.7256     2.7529     0.8233     2.5303 
   C   9    2.1519     2.1184     1.5083     1.4280     2.9310     0.8233 
   C  10    2.7326     2.2266     2.4653     1.4250     3.5500     1.6508 
   O  11    1.4280     1.7255     2.2086     2.5303     0.8233     2.7529 
   C  12    2.7301     2.4598     2.2280     1.6424     3.5481     1.4250 
  Br  13    3.5149     2.9333     3.2872     2.1811     4.3212     2.4735 
   C  14    2.1821     2.5503     2.8991     3.3510     1.4280     3.5220 
   C  15    2.8559     3.0570     3.6265     3.8843     2.1802     4.1760 

              C   7      O   8      C   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    3.5763     0.0000 
   C   9    1.6583     3.2270     0.0000 
   C  10    0.8233     4.0973     1.4352     0.0000 
   O  11    3.2273     1.4250     3.5727     3.9483     0.0000 
   C  12    1.4280     3.9496     0.8275     0.8250     4.0928     0.0000 
  Br  13    1.4292     4.9016     2.1829     0.8228     4.6556     1.4229 
   C  14    4.0518     1.6466     4.3320     4.7714     0.8250     4.8917 
   C  15    4.5016     2.4699     4.9976     5.2715     1.4280     5.4888 

             Br  13      C  14      C  15
              ---------------------------------
  Br  13    0.0000 
   C  14    5.4804     0.0000 
   C  15    5.9222     0.8233     0.0000 



ATOMIC CHARGES
   C   1    0.1566539481
   N   2   -0.2388039695
   C   3    0.0271932462
   C   4    0.0820338509
   C   5    0.3591317021
   C   6    0.0193928886
   C   7    0.0257910847
   O   8   -0.2431866312
   C   9    0.0020531664
   C  10    0.0360632666
   O  11   -0.4443941000
   C  12    0.0067940476
  Br  13   -0.0489490088
   C  14    0.2089438267
   C  15    0.0512826816


BOND ANGLES
   2    1    3  Nar  Car  Car    107.818
   2    1    5  Nar  Car   C2    126.008
   3    1    5  Car  Car   C2    126.175
   1    2    4  Car  Nar  Car    107.848
   1    3    6  Car  Car  Car    108.285
   2    4    7  Nar  Car  Car    131.275
   2    4    6  Nar  Car  Car    108.159
   6    4    7  Car  Car  Car    120.566
   1    5    8  Car   C2   O2    120.069
   1    5   11  Car   C2   O3    120.069
   8    5   11   O2   C2   O3    119.863
   3    6    4  Car  Car  Car    107.890
   3    6    9  Car  Car  Car    132.042
   4    6    9  Car  Car  Car    120.069
   4    7   10  Car  Car  Car    119.365
   6    9   12  Car  Car  Car    119.365
   7   10   13  Car  Car   Br    120.510
   7   10   12  Car  Car  Car    120.069
  12   10   13  Car  Car   Br    119.422
   5   11   14   C2   O3   C3    120.069
   9   12   10  Car  Car  Car    120.566
  11   14   15   O3   C3   C3    120.069


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