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4-methyl-1H-indole-3-carboxylic acid
4-methyl-1H-indole-3-carboxylic acid ID: AN-16425
CAS:858515-65-8
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(=O)c1c2c([nH]c1)cccc2C	28806310
FORMULA: C10H9NO2
MASS: 175.1840
EXACT MASS: 175.0633285
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    3.0518     3.3236     0.0000 
   C   4    2.6708     2.0846     1.6117     0.0000 
   C   5    3.3251     3.0569     0.9941     1.0000     0.0000 
   C   6    3.2470     2.0895     2.5576     1.0000     1.7320     0.0000 
   C   7    1.7320     1.7320     1.6095     0.9942     1.6118     1.8228 
   C   8    2.0845     2.6708     0.9940     1.6095     1.6095     2.5962 
   C   9    4.2883     3.7901     1.8228     1.7320     1.0000     2.0000 
   C  10    4.2280     3.0636     2.9792     1.7320     2.0000     1.0000 
   C  11    4.6690     3.7928     2.6956     2.0000     1.7320     1.7320 
   C  12    3.1016     1.5385     3.3393     1.7320     2.6457     1.0000 
   C  13    1.0000     1.0000     2.5788     1.7764     2.5819     2.2533 
   H  14    3.5301     3.9322     0.6200     2.2101     1.4479     3.1226 
   H  15    1.9634     2.9469     1.4478     2.2073     2.2073     3.1774 
   H  16    4.7377     4.3690     1.9872     2.2901     1.4158     2.6200 
   H  17    4.6492     3.3201     3.5979     2.2900     2.6199     1.4157 
   H  18    5.2887     4.3728     3.2152     2.6199     2.2900     2.2900 
   H  19    2.4817     0.9731     3.0476     1.5200     2.5121     1.1766 
   H  20    3.1705     1.4601     3.8747     2.2901     3.2380     1.6200 
   H  21    3.7216     2.1344     3.7125     2.1114     2.9083     1.1766 
   H  22    0.6200     1.8396     3.6681     3.1782     3.8990     3.6408 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.9941     0.0000 
   C   9    2.5577     2.5962     0.0000 
   C  10    2.6956     3.3000     1.7320     0.0000 
   C  11    2.9792     3.3000     1.0000     1.0000     0.0000 
   C  12    2.1709     3.1210     3.0000     1.7320     2.6457     0.0000 
   C  13    1.0000     1.7764     3.4783     3.2418     3.7443     2.1370 
   H  14    2.2072     1.4478     2.0432     3.4394     3.0069     3.9419 
   H  15    1.4479     0.6200     3.1774     3.9140     3.9140     3.6188 
   H  16    3.0272     2.8922     0.6200     2.2901     1.4158     3.6200 
   H  17    3.2152     3.8842     2.2900     0.6200     1.4158     1.8396 
   H  18    3.5979     3.8842     1.4157     1.4158     0.6200     3.1407 
   H  19    1.6882     2.6747     3.0634     2.1114     2.9083     0.6200 
   H  20    2.5650     3.5503     3.6200     2.2901     3.2380     0.6200 
   H  21    2.7101     3.6188     3.0634     1.5200     2.5121     0.6200 
   H  22    2.2900     2.7043     4.8434     4.6380     5.1588     3.3397 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.1515     0.0000 
   H  15    1.9694     1.7220     0.0000 
   H  16    3.9874     2.0176     3.4235     0.0000 
   H  17    3.6503     4.0584     4.4924     2.8059     0.0000 
   H  18    4.3603     3.4575     4.4924     1.6199     1.6200     0.0000 
   H  19    1.5227     3.6657     3.1210     3.6727     2.3470     3.4624 
   H  20    2.2923     4.4868     3.9950     4.2400     2.2900     3.7058 
   H  21    2.7538     4.2906     4.1497     3.6727     1.4244     2.9170 
   H  22    1.4157     4.1501     2.5659     5.3147     5.0091     5.7755 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.2400     0.8768     0.0000 
   H  22    2.7301     3.2947     3.9526     0.0000 



ATOMIC CHARGES
   O   1   -0.4770778690
   O   2   -0.2450556209
   N   3   -0.3598341387
   C   4    0.0165451892
   C   5    0.0475239091
   C   6   -0.0405139664
   C   7    0.0840015866
   C   8    0.0167502275
   C   9   -0.0377612436
   C  10   -0.0581315009
   C  11   -0.0595353650
   C  12   -0.0390642310
   C  13    0.3388568050
   H  14    0.1653565792
   H  15    0.0815228077
   H  16    0.0638214015
   H  17    0.0620396221
   H  18    0.0618301520
   H  19    0.0277722233
   H  20    0.0277722233
   H  21    0.0277722233
   H  22    0.2954089855


BOND ANGLES
  13    1   22   C2   O3   HO    119.999
   5    3    8  Car  Nar  Car    108.103
   5    3   14  Car  Nar   HC    125.947
   8    3   14  Car  Nar   HC    125.950
   5    4    6  Car  Car  Car    120.001
   5    4    7  Car  Car  Car    107.854
   6    4    7  Car  Car  Car    132.146
   3    5    4  Nar  Car  Car    107.848
   3    5    9  Nar  Car  Car    132.151
   4    5    9  Car  Car  Car    120.001
   4    6   10  Car  Car  Car    119.999
   4    6   12  Car  Car   C3    120.001
  10    6   12  Car  Car   C3    120.001
   4    7    8  Car  Car  Car    108.094
   4    7   13  Car  Car   C2    125.950
   8    7   13  Car  Car   C2    125.956
   3    8    7  Nar  Car  Car    108.101
   3    8   15  Nar  Car   HC    125.951
   7    8   15  Car  Car   HC    125.948
   5    9   11  Car  Car  Car    119.999
   5    9   16  Car  Car   HC    120.001
  11    9   16  Car  Car   HC    120.001
   6   10   11  Car  Car  Car    120.001
   6   10   17  Car  Car   HC    119.998
  11   10   17  Car  Car   HC    120.002
   9   11   10  Car  Car  Car    120.001
   9   11   18  Car  Car   HC    119.998
  10   11   18  Car  Car   HC    120.002
   6   12   19  Car   C3   HC     90.000
   6   12   20  Car   C3   HC    179.974
   6   12   21  Car   C3   HC     90.000
  19   12   20   HC   C3   HC     90.000
  19   12   21   HC   C3   HC    179.974
  20   12   21   HC   C3   HC     90.000
   1   13    2   O3   C2   O2    119.999
   1   13    7   O3   C2  Car    119.996
   2   13    7   O2   C2  Car    120.005


TORSION ANGLES
  22    1   13    2      0.026
  22    1   13    7    179.974
   8    3    5    4      0.026
   8    3    5    9    179.974
  14    3    5    4    179.974
  14    3    5    9      0.026
   5    3    8    7      0.026
   5    3    8   15    179.974
  14    3    8    7    179.974
  14    3    8   15      0.026
   6    4    5    3    179.974
   6    4    5    9      0.026
   7    4    5    3      0.026
   7    4    5    9    179.974
   5    4    6   10      0.026
   5    4    6   12    179.974
   7    4    6   10    179.974
   7    4    6   12      0.026
   5    4    7    8      0.026
   5    4    7   13    179.974
   6    4    7    8    179.974
   6    4    7   13      0.026
   3    5    9   11    179.974
   3    5    9   16      0.026
   4    5    9   11      0.026
   4    5    9   16    179.974
   4    6   10   11      0.026
   4    6   10   17    179.974
  12    6   10   11    179.974
  12    6   10   17      0.026
   4    6   12   19      0.026
   4    6   12   20    180.000
   4    6   12   21    179.974
  10    6   12   19    179.974
  10    6   12   20    180.000
  10    6   12   21      0.026
   4    7    8    3      0.026
   4    7    8   15    179.974
  13    7    8    3    179.974
  13    7    8   15      0.026
   4    7   13    1    179.974
   4    7   13    2      0.026
   8    7   13    1      0.026
   8    7   13    2    179.974
   5    9   11   10      0.026
   5    9   11   18    179.974
  16    9   11   10    179.974
  16    9   11   18      0.026
   6   10   11    9      0.026
   6   10   11   18    179.974
  17   10   11    9    179.974
  17   10   11   18      0.026