|
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 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
2 5 4 Car Nar Car 108.004
5 4 1 Nar Car Car 108.039
8 9 10 C3 C3 C3 120.076
9 10 6 C3 C3 C2 119.924
4 5 2 Car Nar Car 108.004
5 2 3 Nar Car Car 108.021
10 9 8 C3 C3 C3 120.076
9 8 4 C3 C3 Car 119.890
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
CHIRAL ATOMS
C 9 is chiral: counterclockwise
|