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6-methylindolin-2-one
6-methylindolin-2-one ID: AN-40222
CAS:56341-38-9
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C1Nc2c(C1)ccc(c2)C	14956196
FORMULA: C9H9NO
MASS: 147.1739
EXACT MASS: 147.0684139
INTERATOMIC DISTANCES

              O   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    1.7763     0.0000 
   C   3    2.5787     1.6117     0.0000 
   C   4    2.5787     0.9941     1.0000     0.0000 
   C   5    1.7764     1.6095     0.9941     1.6118     0.0000 
   C   6    1.0000     0.9940     1.6094     1.6094     0.9941     0.0000 
   C   7    3.5401     1.8228     1.7321     1.0001     2.5577     2.5962 
   C   8    3.5401     2.5576     1.0001     1.7321     1.8228     2.5962 
   C   9    4.2911     2.6956     2.0000     1.7321     2.9792     3.3000 
   C  10    4.2911     2.9792     1.7321     2.0000     2.6956     3.3000 
   C  11    5.2245     3.5497     3.0000     2.6458     3.9774     4.2473 
   H  12    2.2907     2.1908     1.1150     1.9966     0.6200     1.6057 
   H  13    1.5282     1.9925     1.6056     2.1923     0.6200     1.1150 
   H  14    1.9693     0.6200     2.2100     1.4478     2.2072     1.4478 
   H  15    3.7625     1.9872     2.2901     1.4158     3.0272     2.8922 
   H  16    3.7625     3.0271     1.4158     2.2901     1.9872     2.8922 
   H  17    4.8667     3.5979     2.2901     2.6200     3.2152     3.8842 
   H  18    5.0571     3.3161     3.0634     2.5121     3.9930     4.1156 
   H  19    5.8143     4.1124     3.6200     3.2380     4.5966     4.8453 
   H  20    5.4576     3.8694     3.0634     2.9083     4.0575     4.4620 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7320     1.0000     1.0000     0.0000 
   C  11    1.7320     2.6457     1.0000     1.7320     0.0000 
   H  12    2.8395     1.6049     3.0651     2.5791     4.0584     0.0000 
   H  13    3.1607     2.3525     3.5980     3.2738     4.5967     0.8294 
   H  14    2.0432     3.1226     3.0069     3.4394     3.7576     2.8010 
   H  15    0.6200     2.6200     1.4158     2.2901     1.8396     3.3746 
   H  16    2.6200     0.6200     2.2901     1.4158     3.1407     1.5809 
   H  17    2.2900     1.4157     1.4158     0.6200     1.8397     3.0170 
   H  18    1.5200     2.9083     1.1766     2.1114     0.6200     4.1665 
   H  19    2.2900     3.2379     1.6199     2.2900     0.6200     4.6757 
   H  20    2.1114     2.5120     1.1766     1.5200     0.6201     4.0435 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.5316     0.0000 
   H  15    3.6050     2.0176     0.0000 
   H  16    2.4036     3.6199     3.2400     0.0000 
   H  17    3.7649     4.0584     2.8059     1.6199     0.0000 
   H  18    4.6101     3.4299     1.4244     3.4624     2.3470     0.0000 
   H  19    5.2161     4.2746     2.2900     3.7058     2.2901     0.8768 
   H  20    4.6663     4.1526     2.3470     2.9170     1.4244     1.2400 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    0.8769     0.0000 



ATOMIC CHARGES
   O   1   -0.2751141824
   N   2   -0.2849670015
   C   3   -0.0174075082
   C   4    0.0372891549
   C   5    0.0511630892
   C   6    0.2215902730
   C   7   -0.0372820184
   C   8   -0.0561063856
   C   9   -0.0486792740
   C  10   -0.0584551696
   C  11   -0.0396506344
   H  12    0.0407625454
   H  13    0.0407625454
   H  14    0.1548197218
   H  15    0.0638769488
   H  16    0.0621060218
   H  17    0.0620298593
   H  18    0.0277540048
   H  19    0.0277540048
   H  20    0.0277540048


BOND ANGLES
   4    2    6  Car  Nam   C2    108.101
   4    2   14  Car  Nam   HC    125.949
   6    2   14   C2  Nam   HC    125.950
   4    3    5  Car  Car   C3    107.855
   4    3    8  Car  Car  Car    119.998
   5    3    8   C3  Car  Car    132.147
   2    4    3  Nam  Car  Car    107.850
   2    4    7  Nam  Car  Car    132.152
   3    4    7  Car  Car  Car    119.998
   3    5    6  Car   C3   C2    108.092
   3    5   12  Car   C3   HC     83.974
   3    5   13  Car   C3   HC    167.941
   6    5   12   C2   C3   HC    167.934
   6    5   13   C2   C3   HC     83.967
  12    5   13   HC   C3   HC     83.967
   1    6    2   O2   C2  Nam    125.951
   1    6    5   O2   C2   C3    125.948
   2    6    5  Nam   C2   C3    108.101
   4    7    9  Car  Car  Car    120.001
   4    7   15  Car  Car   HC    119.998
   9    7   15  Car  Car   HC    120.001
   3    8   10  Car  Car  Car    120.001
   3    8   16  Car  Car   HC    119.998
  10    8   16  Car  Car   HC    120.001
   7    9   10  Car  Car  Car    120.001
   7    9   11  Car  Car   C3    119.999
  10    9   11  Car  Car   C3    120.001
   8   10    9  Car  Car  Car    120.001
   8   10   17  Car  Car   HC    119.998
   9   10   17  Car  Car   HC    120.002
   9   11   18  Car   C3   HC     89.999
   9   11   19  Car   C3   HC    179.974
   9   11   20  Car   C3   HC     89.996
  18   11   19   HC   C3   HC     90.000
  18   11   20   HC   C3   HC    179.974
  19   11   20   HC   C3   HC     90.005


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