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ethyl 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate

ethyl 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate ID: BBC/382
CAS:37711-24-3
Supplier:Aronis

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SMILES:c12c(c([nH]c1CC(CC2=O)(C)C)C(=O)OCC)C	
FORMULA: C14H19NO3
MASS: 249.3056
EXACT MASS: 249.1364935
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    2.1543     0.0000 
   C   3    1.3283     1.3277     0.0000 
   C   4    1.3333     2.1491     2.1468     0.0000 
   N   5    2.1569     1.3243     2.1458     1.3321     0.0000 
   C   6    1.3257     3.4622     2.4272     2.3050     3.4118     0.0000 
   C   7    3.4435     1.3292     2.3704     3.4370     2.3610     4.7182 
   C   8    2.3014     3.4542     3.4000     1.3236     2.4254     2.6625 
   C   9    2.6580     4.3983     3.9656     2.3042     3.5955     2.3040 
   C  10    2.3042     4.4021     3.5931     2.6621     3.9747     1.3365 
   O  11    2.2978     4.1591     2.8903     3.5169     4.4485     1.3250 
   O  12    4.0644     2.2957     2.7717     4.4206     3.5458     5.1873 
   C  13    2.3658     2.3797     1.3375     3.4411     3.4446     2.9917 
   O  14    4.4325     2.3019     3.5562     4.0678     2.7722     5.7530 
   C  15    3.7261     5.6464     5.0537     3.6079     4.9165     2.9550 
   C  16    3.8662     5.3273     5.1196     3.1803     4.2963     3.6347 
   C  17    4.5073     2.6673     3.9901     3.7586     2.4469     5.8131 
   C  18    5.7840     3.9980     5.3202     4.9181     3.6630     7.0702 

              C   7      C   8      C   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.7076     0.0000 
   C   9    5.7153     1.3385     0.0000 
   C  10    5.7202     2.3076     1.3250     0.0000 
   O  11    5.2530     3.9875     3.5131     2.3040     0.0000 
   O  12    1.3272     5.7386     6.5899     6.3588     5.4031     0.0000 
   C  13    2.9096     4.6269     4.9800     4.3135     2.8344     2.6573 
   O  14    1.3235     5.1861     6.3617     6.6002     6.4394     2.2958 
   C  15    6.9735     2.6439     1.3300     1.6251     3.8577     7.7673 
   C  16    6.5911     1.8839     1.3307     2.5661     4.8274     7.5985 
   C  17    2.3042     4.6284     5.9175     6.4170     6.7254     3.5172 
   C  18    3.5212     5.6100     6.9390     7.5743     8.0303     4.6083 

              C  13      O  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    4.2285     0.0000 
   C  15    5.8995     7.6750     0.0000 
   C  16    6.2260     7.0343     1.6135     0.0000 
   C  17    4.9642     1.3345     7.2470     6.3620     0.0000 
   C  18    6.2797     2.3125     8.2539     7.1988     1.3307     0.0000 




ATOMIC CHARGES
   C   1    0.0459303646
   C   2    0.1523902055
   C   3    0.0060601516
   C   4    0.0616480562
   N   5   -0.2433754620
   C   6    0.1739291014
   C   7    0.3588027639
   C   8    0.0462981249
   C   9    0.0128405800
   C  10    0.0695388807
   O  11   -0.2913080551
   O  12   -0.2431983070
   C  13    0.0329587475
   O  14   -0.4444013290
   C  15    0.0008299013
   C  16    0.0008299013
   C  17    0.2089436933
   C  18    0.0512826810


BOND ANGLES
   3    1    4  Car  Car  Car    107.526
   3    1    6  Car  Car   C2    132.282
   4    1    6  Car  Car   C2    120.191
   3    2    7  Car  Car   C2    126.294
   3    2    5  Car  Car  Nar    108.021
   5    2    7  Nar  Car   C2    125.685
   1    3    2  Car  Car  Car    108.410
   2    3   13  Car  Car   C3    126.474
   1    3   13  Car  Car   C3    125.116
   1    4    5  Car  Car  Nar    108.039
   1    4    8  Car  Car   C3    120.034
   5    4    8  Nar  Car   C3    131.927
   2    5    4  Car  Nar  Car    108.004
   1    6   10  Car   C2   C3    119.884
   1    6   11  Car   C2   O2    120.191
  10    6   11   C3   C2   O2    119.924
   2    7   12  Car   C2   O2    119.588
   2    7   14  Car   C2   O3    120.394
  12    7   14   O2   C2   O3    120.018
   4    8    9  Car   C3   C3    119.890
  10    9   15   C3   C3   C3     75.482
  10    9   16   C3   C3   C3    150.142
   8    9   10   C3   C3   C3    120.076
  15    9   16   C3   C3   C3     74.660
   8    9   15   C3   C3   C3    164.442
   8    9   16   C3   C3   C3     89.781
   6   10    9   C2   C3   C3    119.924
   7   14   17   C2   O3   C3    120.198
  14   17   18   O3   C3   C3    120.377


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