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ethyl 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate |
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ID: BBC/395 CAS:37945-37-2 Supplier:Aronis 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
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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
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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
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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
4 5 2 Car Car Nar 107.983
5 2 1 Car Nar Car 107.847
13 14 11 C3 C3 C3 120.217
14 11 5 C3 C3 Car 119.774
2 5 4 Nar Car Car 107.983
5 4 3 Car Car Car 107.816
11 14 13 C3 C3 C3 120.217
14 13 10 C3 C3 C3 120.685
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
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