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

ethyl 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate ID: BBC/395
CAS:37945-37-2
Supplier:Aronis

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SMILES:c1([nH]c2c(c1C)CCCC2)C(=O)OCC	
FORMULA: C12H17NO2
MASS: 207.2689
EXACT MASS: 207.1259288
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.3311     0.0000 
   C   3    1.3210     2.1459     0.0000 
   C   4    2.1531     2.1526     1.3348     0.0000 
   C   5    2.1557     1.3361     2.1493     1.3250     0.0000 
   C   6    1.3291     2.3685     2.3628     3.4426     3.4442     0.0000 
   O   7    2.3013     3.5569     2.7761     4.0751     4.4332     1.3256 
   O   8    2.3076     2.7761     3.5569     4.4349     4.0756     1.3365 
   C   9    2.3674     3.4405     1.3335     2.3718     3.4396     2.8927 
   C  10    3.4705     3.4206     2.4396     1.3371     2.3092     4.7253 
   C  11    3.4705     2.4383     3.4118     2.3019     1.3329     4.7253 
   C  12    2.6636     2.4404     3.9794     4.4966     3.7567     2.3083 
   C  13    4.3913     3.9636     3.5858     2.2917     2.6472     5.7089 
   C  14    4.3932     3.5858     3.9636     2.6492     2.2917     5.7103 
   C  15    4.0002     3.6607     5.3153     5.7779     4.9202     3.5302 

              O   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.3041     0.0000 
   C   9    2.6535     4.2239     0.0000 
   C  10    5.2034     5.7661     3.0021     0.0000 
   C  11    5.7607     5.2029     4.6346     2.6666     0.0000 
   C  12    3.5179     1.3293     4.9485     5.8148     4.6370     0.0000 
   C  13    6.3562     6.5927     4.3075     1.3227     2.2936     6.3999 
   C  14    6.5927     6.3562     4.9784     2.3044     1.3164     5.9025 
   C  15    4.6125     2.3084     6.2697     7.0767     5.6206     1.3366 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    1.3291     0.0000 
   C  15    7.5617     6.9268     0.0000 



ATOMIC CHARGES
   C   1    0.1519876882
   N   2   -0.2437939095
   C   3   -0.0006599088
   C   4   -0.0109269517
   C   5    0.0549403100
   C   6    0.3587913457
   O   7   -0.2431984560
   O   8   -0.4444014220
   C   9    0.0325332451
   C  10    0.0272917986
   C  11    0.0454774883
   C  12    0.2089436928
   C  13    0.0051045443
   C  14    0.0066278541
   C  15    0.0512826810


BOND ANGLES
   2    1    3  Nar  Car  Car    108.023
   2    1    6  Nar  Car   C2    125.830
   3    1    6  Car  Car   C2    126.147
   1    2    5  Car  Nar  Car    107.847
   1    3    4  Car  Car  Car    108.331
   1    3    9  Car  Car   C3    126.209
   4    3    9  Car  Car   C3    125.460
   3    4   10  Car  Car   C3    131.864
   3    4    5  Car  Car  Car    107.816
   5    4   10  Car  Car   C3    120.320
   2    5   11  Nar  Car   C3    132.008
   2    5    4  Nar  Car  Car    107.983
   4    5   11  Car  Car   C3    120.008
   1    6    7  Car   C2   O2    120.194
   1    6    8  Car   C2   O3    119.924
   7    6    8   O2   C2   O3    119.882
   6    8   12   C2   O3   C3    119.973
   4   10   13  Car   C3   C3    118.995
   5   11   14  Car   C3   C3    119.774
   8   12   15   O3   C3   C3    119.976
  10   13   14   C3   C3   C3    120.685
  11   14   13   C3   C3   C3    120.217


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