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2,3,3-trimethylindole
2,3,3-trimethylindole ID: AN-49601
CAS:1640-39-7
Supplier:AN PharmaTech Co Ltd

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SMILES:N1=C(C(c2c1cccc2)(C)C)C	15427
FORMULA: C11H13N
MASS: 159.2276
EXACT MASS: 159.1047994
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.6095     0.0000 
   C   3    1.6117     0.9942     0.0000 
   C   4    0.9940     0.9941     1.6095     0.0000 
   C   5    2.3405     1.0000     1.9695     1.4095     0.0000 
   C   6    2.5795     1.0000     1.4095     1.9695     1.1756     0.0000 
   C   7    0.9941     1.6118     1.0000     1.6095     2.5809     2.3451 
   C   8    2.5576     1.8228     1.0000     2.5962     2.6513     1.6843 
   C   9    1.7763     1.7764     2.5788     1.0000     1.5918     2.5809 
   C  10    1.8228     2.5577     1.7320     2.5962     3.5488     3.1405 
   C  11    2.9792     2.6956     1.7320     3.3000     3.6003     2.6832 
   C  12    2.6956     2.9792     2.0000     3.3000     3.9680     3.2730 
   H  13    2.7661     1.1765     1.8983     1.9700     0.7661     0.6200 
   H  14    3.1902     1.6200     1.9000     2.5837     1.6197     0.6200 
   H  15    2.5347     1.1766     1.0669     2.1552     1.7163     0.6200 
   H  16    2.0605     1.1766     2.1553     1.0669     0.6201     1.7164 
   H  17    2.8762     1.6199     2.5836     1.9000     0.6199     1.6196 
   H  18    2.7348     1.1766     1.9701     1.8984     0.6199     0.7662 
   H  19    3.0271     1.9872     1.4158     2.8922     2.6323     1.5111 
   H  20    1.5943     2.1302     2.7667     1.1766     2.1549     3.0370 
   H  21    2.3459     2.3460     3.1893     1.6200     1.9692     3.0643 
   H  22    2.1302     1.5943     2.5327     1.1766     1.0923     2.2062 
   H  23    1.9872     3.0272     2.2901     2.8922     3.9930     3.6966 
   H  24    3.5979     3.2152     2.2900     3.8842     4.0669     3.0579 
   H  25    3.2152     3.5979     2.6199     3.8842     4.5878     3.8784 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.5788     3.5401     0.0000 
   C  10    1.0000     2.0000     3.5401     0.0000 
   C  11    2.0000     1.0000     4.2911     1.7320     0.0000 
   C  12    1.7320     1.7320     4.2911     1.0000     1.0000     0.0000 
   H  13    2.7382     2.2990     2.3416     3.6156     3.2955     3.8411 
   H  14    2.8815     1.8815     3.1367     3.5952     2.8571     3.5855 
   H  15    2.0664     1.0757     2.9338     2.7240     2.0755     2.7275 
   H  16    2.5344     2.9880     0.9789     3.5332     3.8715     4.0947 
   H  17    3.1913     3.2144     1.7756     4.1654     4.1831     4.5834 
   H  18    2.7692     2.4291     2.2086     3.6707     3.4214     3.9361 
   H  19    2.2901     0.6200     3.7625     2.6200     1.4158     2.2901 
   H  20    2.5327     3.7625     0.6200     3.4171     4.4066     4.2636 
   H  21    3.1893     4.1385     0.6200     4.1385     4.9074     4.9074 
   H  22    2.7667     3.4171     0.6200     3.7625     4.2636     4.4066 
   H  23    1.4158     2.6200     3.7625     0.6200     2.2901     1.4158 
   H  24    2.6199     1.4157     4.8667     2.2900     0.6200     1.4158 
   H  25    2.2900     2.2900     4.8667     1.4157     1.4158     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.8769     0.0000 
   H  15    1.2400     0.8768     0.0000 
   H  16    1.3832     2.2178     2.1788     0.0000 
   H  17    1.0474     1.9045     2.2177     0.8768     0.0000 
   H  18    0.1724     1.0475     1.3833     1.2400     0.8767     0.0000 
   H  19    2.1203     1.5017     0.9165     3.0741     3.1274     2.2753 
   H  20    2.8778     3.6239     3.3065     1.5636     2.3902     2.7587 
   H  21    2.7351     3.5783     3.4739     1.3605     1.9681     2.5831 
   H  22    1.8583     2.7044     2.6552     0.4903     1.1667     1.7072 
   H  23    4.1366     4.1785     3.3146     3.9000     4.5990     4.1769 
   H  24    3.6779     3.1215     2.4379     4.3895     4.6249     3.8186 
   H  25    4.4537     4.1649     3.3191     4.7061     5.2034     4.5515 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    4.0681     0.0000 
   H  21    4.3303     0.8768     0.0000 
   H  22    3.5401     1.2400     0.8768     0.0000 
   H  23    3.2400     3.5401     4.3303     4.0681     0.0000 
   H  24    1.6199     5.0073     5.4790     4.8026     2.8059     0.0000 
   H  25    2.8059     4.8026     5.4790     5.0073     1.6199     1.6200 

              H  25
              -----------
   H  25    0.0000 



ATOMIC CHARGES
   N   1   -0.2555759810
   C   2    0.0300460624
   C   3   -0.0109292217
   C   4    0.0264532457
   C   5   -0.0505529738
   C   6   -0.0505529738
   C   7    0.0678424533
   C   8   -0.0556850730
   C   9   -0.0254035911
   C  10   -0.0360243208
   C  11   -0.0613458920
   C  12   -0.0597358306
   H  13    0.0241673208
   H  14    0.0241673208
   H  15    0.0241673208
   H  16    0.0241673208
   H  17    0.0241673208
   H  18    0.0241673208
   H  19    0.0621213705
   H  20    0.0289564106
   H  21    0.0289564106
   H  22    0.0289564106
   H  23    0.0638786521
   H  24    0.0617683626
   H  25    0.0618225548


BOND ANGLES
   4    1    7   C2   N2  Car    108.103
   3    2    4  Car   C3   C2    108.094
   3    2    5  Car   C3   C3    161.951
   3    2    6  Car   C3   C3     89.951
   4    2    5   C2   C3   C3     89.955
   4    2    6   C2   C3   C3    161.955
   5    2    6   C3   C3   C3     72.000
   2    3    7   C3  Car  Car    107.854
   2    3    8   C3  Car  Car    132.146
   7    3    8  Car  Car  Car    120.001
   1    4    2   N2   C2   C3    108.101
   1    4    9   N2   C2   C3    125.951
   2    4    9   C3   C2   C3    125.948
   2    5   16   C3   C3   HC     89.997
   2    5   17   C3   C3   HC    179.974
   2    5   18   C3   C3   HC     90.005
  16    5   17   HC   C3   HC     89.998
  16    5   18   HC   C3   HC    179.974
  17    5   18   HC   C3   HC     90.000
   2    6   13   C3   C3   HC     89.992
   2    6   14   C3   C3   HC    179.974
   2    6   15   C3   C3   HC     89.999
  13    6   14   HC   C3   HC     90.009
  13    6   15   HC   C3   HC    179.974
  14    6   15   HC   C3   HC     90.000
   1    7    3   N2  Car  Car    107.848
   1    7   10   N2  Car  Car    132.151
   3    7   10  Car  Car  Car    120.001
   3    8   11  Car  Car  Car    119.999
   3    8   19  Car  Car   HC    120.001
  11    8   19  Car  Car   HC    120.001
   4    9   20   C2   C3   HC     90.000
   4    9   21   C2   C3   HC    179.974
   4    9   22   C2   C3   HC     90.000
  20    9   21   HC   C3   HC     90.000
  20    9   22   HC   C3   HC    179.974
  21    9   22   HC   C3   HC     90.000
   7   10   12  Car  Car  Car    119.999
   7   10   23  Car  Car   HC    120.001
  12   10   23  Car  Car   HC    120.001
   8   11   12  Car  Car  Car    120.001
   8   11   24  Car  Car   HC    119.998
  12   11   24  Car  Car   HC    120.002
  10   12   11  Car  Car  Car    120.001
  10   12   25  Car  Car   HC    119.998
  11   12   25  Car  Car   HC    120.002


TORSION ANGLES
   7    1    4    2      0.026
   7    1    4    9    179.974
   4    1    7    3      0.026
   4    1    7   10    179.974
   4    2    3    7      0.026
   4    2    3    8    179.974
   5    2    3    7    179.974
   5    2    3    8      0.026
   6    2    3    7    179.974
   6    2    3    8      0.026
   3    2    4    1      0.026
   3    2    4    9    179.974
   5    2    4    1    179.974
   5    2    4    9      0.026
   6    2    4    1    179.974
   6    2    4    9      0.026
   3    2    5   16    179.974
   3    2    5   17    179.974
   3    2    5   18      0.026
   4    2    5   16      0.026
   4    2    5   17      0.026
   4    2    5   18    179.974
   6    2    5   16    179.974
   6    2    5   17    179.974
   6    2    5   18      0.026
   3    2    6   13    179.974
   3    2    6   14      0.026
   3    2    6   15      0.026
   4    2    6   13      0.026
   4    2    6   14    179.974
   4    2    6   15    179.974
   5    2    6   13      0.026
   5    2    6   14    179.974
   5    2    6   15    179.974
   2    3    7    1      0.026
   2    3    7   10    179.974
   8    3    7    1    179.974
   8    3    7   10      0.026
   2    3    8   11    179.974
   2    3    8   19      0.026
   7    3    8   11      0.026
   7    3    8   19    179.974
   1    4    9   20      0.026
   1    4    9   21    180.000
   1    4    9   22    179.974
   2    4    9   20    179.974
   2    4    9   21    180.000
   2    4    9   22      0.026
   1    7   10   12    179.974
   1    7   10   23      0.026
   3    7   10   12      0.026
   3    7   10   23    179.974
   3    8   11   12      0.026
   3    8   11   24    179.974
  19    8   11   12    179.974
  19    8   11   24      0.026
   7   10   12   11      0.026
   7   10   12   25    179.974
  23   10   12   11    179.974
  23   10   12   25      0.026
   8   11   12   10      0.026
   8   11   12   25    179.974
  24   11   12   10    179.974
  24   11   12   25      0.026