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ethyl 6-bromo-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate |
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ID: BBC/390 CAS:131707-24-9 Supplier:Aronis SMILES:c1(c(n(c2c1cc(c(c2)Br)O)C)CSc1ccccc1)C(=O)OCC FORMULA: C19H18BrNO3S
MASS: 420.3201
EXACT MASS: 419.0190764
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.3336 0.0000
N 3 2.1500 1.3268 0.0000
C 4 1.3163 2.1399 2.1404 0.0000
C 5 2.1404 2.1373 1.3163 1.3250 0.0000
C 6 3.4118 3.4629 2.4267 2.3133 1.3443 0.0000
C 7 1.3295 2.3702 3.4378 2.3629 3.4319 4.6379
C 8 2.4383 3.4744 3.4148 1.3510 2.3125 2.6667
C 9 2.3721 1.3333 2.3759 3.4305 3.4321 4.7237
C 10 3.9636 4.3955 3.5863 2.6652 2.3125 1.3335
C 11 3.5863 4.3967 3.9636 2.3125 2.6652 2.3071
S 12 3.5660 2.3071 2.7845 4.4237 4.0633 5.1991
O 13 2.3013 3.5620 4.4265 2.7707 4.0605 5.0459
C 14 3.4389 2.3607 1.3321 3.4359 2.3688 3.0086
Br 15 5.2904 5.6534 4.7194 3.9945 3.5261 2.3000
O 16 2.3014 2.7768 4.0657 3.5467 4.4161 5.7112
O 17 4.7276 5.6634 5.2977 3.5343 4.0017 3.5270
C 18 4.6775 3.5234 4.1173 5.6632 5.3884 6.5320
C 19 2.6658 2.4464 3.7542 3.9766 4.4855 5.8297
C 20 5.8392 4.5970 4.9236 6.7066 6.2374 7.2465
C 21 4.8896 3.9875 4.8914 6.0568 6.0577 7.3076
C 22 3.9823 3.6488 4.9019 5.2926 5.7486 7.0906
C 23 6.1829 5.3083 6.1887 7.3700 7.3731 8.6113
C 24 6.9711 5.7917 6.2243 7.9254 7.5325 8.5700
C 25 7.1219 6.0930 6.7712 8.2195 8.0347 9.1857
C 7 C 8 C 9 C 10 C 11 S 12
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C 7 0.0000
C 8 3.0153 0.0000
C 9 2.8869 4.7310 0.0000
C 10 4.9834 2.2936 5.7182 0.0000
C 11 4.3174 1.3185 5.7172 1.3250 0.0000
S 12 4.2182 5.7702 1.3366 6.3649 6.6008 0.0000
O 13 1.3361 2.7845 4.2175 5.0380 4.0707 5.5439
C 14 4.6750 4.6440 2.8888 4.3250 4.9900 2.6386
Br 15 6.3050 3.5071 6.9582 1.3293 2.2999 7.4979
O 16 1.3247 4.3319 2.6394 6.2090 5.6239 3.9160
O 17 5.2355 2.2958 6.9647 2.3040 1.3365 7.9044
C 18 5.0817 6.9942 2.3071 7.6944 7.8892 1.3333
C 19 2.3046 5.0421 1.6937 6.5812 6.2455 2.7847
C 20 6.3552 8.0556 3.5094 8.4912 8.8415 2.2900
C 21 4.9400 7.3169 2.6542 8.3600 8.3594 2.3004
C 22 3.5066 6.3466 2.5999 7.8863 7.5604 3.2505
C 23 6.1312 8.6172 3.9750 9.6781 9.6758 3.5094
C 24 7.3333 9.2660 4.6012 9.8030 10.1080 3.5102
C 25 7.2403 9.5199 4.7912 10.3441 10.4883 3.9876
O 13 C 14 Br 15 O 16 O 17 C 18
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O 13 0.0000
C 14 5.7349 0.0000
Br 15 6.2887 5.2355 0.0000
O 16 2.3085 5.1147 7.5377 0.0000
O 17 4.6840 6.3185 2.6584 6.5600 0.0000
C 18 6.4147 3.8793 8.8311 4.4615 9.1775 0.0000
C 19 3.5283 4.5242 7.8945 1.3333 7.3352 3.1547
C 20 7.6912 4.3461 9.5321 5.7797 10.1589 1.3195
C 21 6.2157 4.9366 9.5767 4.0196 9.5837 1.3231
C 22 4.6052 5.4775 9.1941 2.2967 8.6356 3.0538
C 23 7.3604 6.1363 10.8877 5.0907 10.8919 2.2917
C 24 8.6569 5.6794 10.8594 6.5832 11.4145 2.2942
C 25 8.5147 6.4591 11.4851 6.2943 11.7526 2.6542
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 4.4740 0.0000
C 21 2.7025 2.2959 0.0000
C 22 1.3165 4.2821 2.0880 0.0000
C 23 3.8367 2.6596 1.3209 2.8928 0.0000
C 24 5.2499 1.3333 2.6550 4.7378 2.3084 0.0000
C 25 4.9935 2.3113 2.3008 4.1793 1.3356 1.3366
C 25
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C 25 0.0000
ATOMIC CHARGES
C 1 0.0895944720
C 2 0.0545882950
N 3 -0.3275801495
C 4 0.0263552192
C 5 0.0606268938
C 6 0.0270846671
C 7 0.3423753166
C 8 0.0442236678
C 9 0.1058920175
C 10 0.0748566378
C 11 0.2019150829
S 12 -0.1072679277
O 13 -0.2448508647
C 14 0.1301421445
Br 15 -0.0456245656
O 16 -0.4454058357
O 17 -0.2860419388
C 18 0.0255847164
C 19 0.2088942954
C 20 0.0061599613
C 21 0.0061599613
C 22 0.0512819826
C 23 0.0005019269
C 24 0.0005019269
C 25 0.0000320969
BOND ANGLES
3 5 4 Nar Car Car 108.263
5 4 1 Car Car Car 108.263
6 10 11 Car Car Car 120.411
10 11 8 Car Car Car 120.375
24 25 23 Car Car Car 119.512
25 23 21 Car Car Car 120.024
4 5 3 Car Car Nar 108.263
5 3 2 Car Nar Car 107.926
11 10 6 Car Car Car 120.411
10 6 5 Car Car Car 119.448
23 25 24 Car Car Car 119.512
25 24 20 Car Car Car 119.922
TORSION ANGLES
3 2 1 4 0.026
3 2 1 7 179.974
9 2 1 4 179.974
9 2 1 7 0.026
14 3 2 1 179.974
14 3 2 9 0.026
5 3 2 1 0.026
5 3 2 9 179.974
5 4 1 2 0.026
5 4 1 7 179.974
8 4 1 2 179.974
8 4 1 7 0.026
6 5 4 1 179.974
6 5 4 8 0.026
3 5 4 1 0.026
3 5 4 8 179.974
10 6 5 4 0.026
10 6 5 3 179.974
13 7 1 2 179.974
13 7 1 4 0.026
16 7 1 2 0.026
16 7 1 4 179.974
11 8 4 1 179.974
11 8 4 5 0.026
12 9 2 1 179.974
12 9 2 3 0.026
15 10 11 8 179.974
15 10 11 17 0.026
6 10 11 8 0.026
6 10 11 17 179.974
10 11 8 4 0.026
17 11 8 4 179.974
18 12 9 2 179.974
19 16 7 1 0.026
19 16 7 13 179.974
20 18 12 9 179.974
21 18 12 9 0.026
22 19 16 7 179.974
24 20 18 12 179.974
24 20 18 21 0.026
23 21 18 12 179.974
23 21 18 20 0.026
25 23 21 18 0.026
25 24 20 18 0.026
24 25 23 21 0.026
4 5 3 2 0.026
4 5 3 14 179.974
6 5 3 2 179.974
6 5 3 14 0.026
11 10 6 5 0.026
15 10 6 5 179.974
23 25 24 20 0.026
CHIRAL ATOMS
N 3 is chiral: counterclockwise
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