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4-Methoxyindole-2-carboxylic acid
4-Methoxyindole-2-carboxylic acid ID: API-29022
CAS:103260-65-7
Supplier:APIchem

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SMILES:O(c1c2c([nH]c(c2)C(=O)O)ccc1)C	ChemMol.com
FORMULA: C10H9NO3
MASS: 191.1834
EXACT MASS: 191.0582432
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.0576     0.0000 
   O   3    4.8365     1.7321     0.0000 
   N   4    3.3393     2.6708     2.0845     0.0000 
   C   5    1.7320     3.0519     3.3236     1.6117     0.0000 
   C   6    2.6457     3.3236     3.0519     0.9941     1.0000     0.0000 
   C   7    2.1709     2.0845     2.6708     1.6095     0.9942     1.6118 
   C   8    3.1210     1.7321     1.7320     0.9940     1.6095     1.6095 
   C   9    1.0000     3.8982     4.3197     2.5576     1.0000     1.7320 
   C  10    3.0000     4.3198     3.8982     1.8228     1.7320     1.0000 
   C  11    1.7320     4.7760     4.9540     2.9792     1.7320     2.0000 
   C  12    2.6457     4.9540     4.7759     2.6956     2.0000     1.7320 
   C  13    3.9411     1.0001     1.0000     1.7763     2.5788     2.5788 
   C  14    1.0000     5.0344     5.8314     4.2537     2.6457     3.4641 
   H  15    2.0945     1.9633     2.9469     2.2072     1.4479     2.2101 
   H  16    3.9419     2.9469     1.9633     0.6200     2.2101     1.4479 
   H  17    3.6200     4.6216     3.9682     1.9872     2.2901     1.4158 
   H  18    1.8396     5.2991     5.5575     3.5979     2.2900     2.6199 
   H  19    3.1407     5.5576     5.2991     3.2152     2.6199     2.2900 
   H  20    1.1766     4.9530     5.9205     4.5130     2.9083     3.8121 
   H  21    1.6199     5.6441     6.4491     4.8377     3.2379     4.0130 
   H  22    1.1766     5.1892     5.8076     4.0732     2.5121     3.1995 
   H  23    4.6561     0.6200     1.8397     3.1782     3.6682     3.8972 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.9941     0.0000 
   C   9    1.8228     2.5962     0.0000 
   C  10    2.5577     2.5962     2.0000     0.0000 
   C  11    2.6956     3.3000     1.0000     1.7320     0.0000 
   C  12    2.9792     3.3000     1.7320     1.0000     1.0000     0.0000 
   C  13    1.7764     1.0000     3.5401     3.5401     4.2911     4.2911 
   C  14    3.1697     4.1097     1.7320     3.6055     2.0000     3.0000 
   H  15    0.6200     1.4479     2.0433     3.1227     3.0069     3.4394 
   H  16    2.2072     1.4478     3.1226     2.0432     3.4394     3.0069 
   H  17    3.0272     2.8922     2.6200     0.6200     2.2901     1.4158 
   H  18    3.2152     3.8842     1.4157     2.2900     0.6200     1.4158 
   H  19    3.5979     3.8842     2.2900     1.4157     1.4158     0.6200 
   H  20    3.2545     4.2352     2.1115     4.0751     2.5559     3.5506 
   H  21    3.7892     4.7251     2.2900     4.0601     2.3716     3.3533 
   H  22    3.2049     4.0758     1.5200     3.1879     1.4956     2.4825 
   H  23    2.7043     2.2901     4.5179     4.8863     5.3943     5.5526 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.9410     0.0000 
   H  15    1.9694     3.0765     0.0000 
   H  16    1.9693     4.8379     2.7881     0.0000 
   H  17    3.7625     4.2100     3.6200     2.0176     0.0000 
   H  18    4.8667     1.7732     3.4575     4.0584     2.8059     0.0000 
   H  19    4.8667     3.3533     4.0585     3.4575     1.6199     1.6200 
   H  20    4.9841     0.6201     3.0426     5.1178     4.6901     2.3826 
   H  21    5.5610     0.6200     3.6902     5.4117     4.6468     2.0000 
   H  22    4.9755     0.6200     3.2314     4.6247     3.7712     1.1752 
   H  23    1.4158     5.6245     2.5659     3.3783     5.1550     5.9191 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    3.9391     0.0000 
   H  21    3.6200     0.8768     0.0000 
   H  22    2.7824     1.2400     0.8768     0.0000 
   H  23    6.1515     5.5170     6.2298     5.7966     0.0000 



ATOMIC CHARGES
   O   1   -0.4944523941
   O   2   -0.4761191275
   O   3   -0.2434805912
   N   4   -0.3489594430
   C   5    0.0420837259
   C   6    0.0505829400
   C   7   -0.0187317619
   C   8    0.1253493944
   C   9    0.1292338157
   C  10   -0.0375540936
   C  11   -0.0192336991
   C  12   -0.0563290209
   C  13    0.3532839211
   C  14    0.0788151456
   H  15    0.0647999317
   H  16    0.1660952193
   H  17    0.0638240018
   H  18    0.0654208410
   H  19    0.0619346769
   H  20    0.0659935134
   H  21    0.0659935134
   H  22    0.0659935134
   H  23    0.2954559777


BOND ANGLES
   9    1   14  Car   O3   C3    120.001
  13    2   23   C2   O3   HO    119.998
   6    4    8  Car  Nar  Car    108.103
   6    4   16  Car  Nar   HC    125.947
   8    4   16  Car  Nar   HC    125.950
   6    5    7  Car  Car  Car    107.854
   6    5    9  Car  Car  Car    120.001
   7    5    9  Car  Car  Car    132.146
   4    6    5  Nar  Car  Car    107.848
   4    6   10  Nar  Car  Car    132.151
   5    6   10  Car  Car  Car    120.001
   5    7    8  Car  Car  Car    108.094
   5    7   15  Car  Car   HC    125.952
   8    7   15  Car  Car   HC    125.953
   4    8    7  Nar  Car  Car    108.101
   4    8   13  Nar  Car   C2    125.951
   7    8   13  Car  Car   C2    125.948
   1    9    5   O3  Car  Car    120.001
   1    9   11   O3  Car  Car    120.001
   5    9   11  Car  Car  Car    119.999
   6   10   12  Car  Car  Car    119.999
   6   10   17  Car  Car   HC    120.001
  12   10   17  Car  Car   HC    120.001
   9   11   12  Car  Car  Car    120.001
   9   11   18  Car  Car   HC    119.998
  12   11   18  Car  Car   HC    120.002
  10   12   11  Car  Car  Car    120.001
  10   12   19  Car  Car   HC    119.998
  11   12   19  Car  Car   HC    120.002
   2   13    3   O3   C2   O2    120.001
   2   13    8   O3   C2  Car    119.998
   3   13    8   O2   C2  Car    120.001
   1   14   20   O3   C3   HC     90.004
   1   14   21   O3   C3   HC    179.974
   1   14   22   O3   C3   HC     90.001
  20   14   21   HC   C3   HC     89.995
  20   14   22   HC   C3   HC    179.974
  21   14   22   HC   C3   HC     90.000


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