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3-Bromo-1H-indole-2-carboxylic acid Ethyl Ester |
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ID: API-9495 CAS:91348-45-7 Supplier:APIchem SMILES:Brc1c2c([nH]c1C(=O)OCC)cccc2 ChemMol.com FORMULA: C11H10BrNO2
MASS: 268.1066
EXACT MASS: 266.9894906
INTERATOMIC DISTANCES
Br 1 O 2 O 3 N 4 C 5 C 6
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Br 1 0.0000
O 2 3.1645 0.0000
O 3 1.9835 1.7320 0.0000
N 4 2.5787 2.0845 2.6707 0.0000
C 5 1.7763 3.3236 3.0519 1.6117 0.0000
C 6 2.5818 3.0519 3.3236 0.9941 1.0000 0.0000
C 7 1.7763 1.7320 1.7320 0.9940 1.6095 1.6095
C 8 1.0000 2.6707 2.0845 1.6094 0.9941 1.6117
C 9 2.2532 4.3197 3.8982 2.5576 1.0000 1.7320
C 10 3.4782 3.8982 4.3197 1.8228 1.7320 1.0000
C 11 2.1682 1.0000 1.0000 1.7763 2.5788 2.5788
C 12 3.2418 4.9540 4.7759 2.9792 1.7320 2.0000
C 13 3.7443 4.7759 4.9540 2.6956 2.0000 1.7320
C 14 3.8158 1.0000 2.0000 3.0842 4.2551 4.0465
C 15 4.7826 1.7320 2.9999 3.7016 5.0499 4.6944
H 16 3.1515 1.9634 2.9469 0.6201 2.2101 1.4479
H 17 2.1272 4.6215 3.9682 3.0271 1.4158 2.2901
H 18 3.9873 3.9682 4.6215 1.9872 2.2901 1.4158
H 19 3.6503 5.5575 5.2991 3.5979 2.2900 2.6199
H 20 4.3602 5.2991 5.5575 3.2152 2.6199 2.2900
H 21 3.3386 1.0812 1.4331 3.0262 3.9943 3.9298
H 22 4.1309 1.5967 2.1943 3.6693 4.7547 4.6151
H 23 4.9608 2.1114 3.0633 4.1665 5.4191 5.1500
H 24 5.3881 2.2901 3.6200 4.1598 5.5760 5.1531
H 25 4.6803 1.5201 3.0634 3.2883 4.7334 4.2803
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 0.9940 0.0000
C 9 2.5962 1.8228 0.0000
C 10 2.5962 2.5576 2.0000 0.0000
C 11 1.0000 1.7763 3.5401 3.5401 0.0000
C 12 3.3000 2.6956 1.0000 1.7320 4.2911 0.0000
C 13 3.3000 2.9792 1.7320 1.0000 4.2911 1.0000
C 14 2.6457 3.5071 5.2394 4.8977 1.7320 5.9216
C 15 3.4641 4.3906 6.0481 5.4453 2.6457 6.6478
H 16 1.4479 2.2072 3.1227 2.0433 1.9694 3.4394
H 17 2.8922 1.9872 0.6200 2.6200 3.7625 1.4158
H 18 2.8922 3.0271 2.6200 0.6200 3.7625 2.2901
H 19 3.8842 3.2152 1.4157 2.2900 4.8667 0.6200
H 20 3.8842 3.5979 2.2900 1.4157 4.8667 1.4158
H 21 2.4059 3.1591 4.9500 4.8457 1.4155 5.7044
H 22 3.1512 3.9457 5.7227 5.4894 2.1829 6.4486
H 23 3.8121 4.6837 6.4081 5.9478 2.9083 7.0653
H 24 4.0130 4.9606 6.5760 5.8453 3.2380 7.1314
H 25 3.1995 4.1697 5.7327 4.9694 2.5121 6.2639
C 13 C 14 C 15 H 16 H 17 H 18
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C 13 0.0000
C 14 5.7735 0.0000
C 15 6.3819 1.0000 0.0000
H 16 3.0069 2.9388 3.4078 0.0000
H 17 2.2901 5.4909 6.3523 3.6200 0.0000
H 18 1.4158 4.9536 5.3971 2.0176 3.2400 0.0000
H 19 1.4158 6.5180 7.2585 4.0585 1.6199 2.8059
H 20 0.6200 6.2990 6.8610 3.4575 2.8059 1.6199
H 21 5.6595 0.6200 1.5968 3.0072 5.1424 4.9789
H 22 6.3464 0.6200 1.0812 3.5516 5.9317 5.5630
H 23 6.8610 1.1766 0.6200 3.9280 6.6672 5.9361
H 24 6.8058 1.6200 0.6201 3.8030 6.9052 5.7427
H 25 5.9290 1.1767 0.6201 2.9266 6.0844 4.8772
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 1.6200 0.0000
H 21 6.2821 6.2159 0.0000
H 22 7.0354 6.8832 0.7971 0.0000
H 23 7.6677 7.3612 1.6343 0.8923 0.0000
H 24 7.7470 7.2570 2.2129 1.6309 0.8769 0.0000
H 25 6.8807 6.3819 1.7881 1.5201 1.2401 0.8769
H 25
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H 25 0.0000
ATOMIC CHARGES
Br 1 -0.0472574968
O 2 -0.4604060577
O 3 -0.2432705665
N 4 -0.3481485557
C 5 0.0144607244
C 6 0.0481502354
C 7 0.1395008294
C 8 0.0572434485
C 9 -0.0515035380
C 10 -0.0377492039
C 11 0.3567631660
C 12 -0.0610415187
C 13 -0.0597830318
C 14 0.0900341123
C 15 -0.0305769457
H 16 0.1661258134
H 17 0.0624421502
H 18 0.0638215477
H 19 0.0617778405
H 20 0.0618219640
H 21 0.0694569022
H 22 0.0694569022
H 23 0.0262270929
H 24 0.0262270929
H 25 0.0262270929
BOND ANGLES
14 2 11 C3 O3 C2 120.001
11 2 14 C2 O3 C3 120.001
2 14 15 O3 C3 C3 120.001
2 14 21 O3 C3 HC 79.997
2 14 22 O3 C3 HC 160.004
7 4 6 Car Nar Car 108.103
4 6 10 Nar Car Car 132.151
16 4 6 HC Nar Car 125.944
4 6 10 Nar Car Car 132.151
6 4 7 Car Nar Car 108.103
4 7 8 Nar Car Car 108.098
4 7 11 Nar Car C2 125.951
16 4 7 HC Nar Car 125.953
4 7 8 Nar Car Car 108.098
4 7 11 Nar Car C2 125.951
6 4 16 Car Nar HC 125.944
7 4 16 Car Nar HC 125.953
8 5 6 Car Car Car 107.848
5 6 10 Car Car Car 120.001
9 5 6 Car Car Car 120.001
5 6 10 Car Car Car 120.001
6 5 8 Car Car Car 107.848
9 5 8 Car Car Car 132.151
6 5 9 Car Car Car 120.001
5 9 12 Car Car Car 119.999
5 9 17 Car Car HC 120.001
8 5 9 Car Car Car 132.151
5 9 12 Car Car Car 119.999
5 9 17 Car Car HC 120.001
11 7 8 C2 Car Car 125.951
8 7 11 Car Car C2 125.951
17 9 12 HC Car Car 120.001
9 12 13 Car Car Car 120.001
9 12 19 Car Car HC 119.998
12 9 17 Car Car HC 120.001
18 10 13 HC Car Car 120.001
10 13 20 Car Car HC 119.998
13 10 18 Car Car HC 120.001
19 12 13 HC Car Car 120.002
12 13 20 Car Car HC 120.002
13 12 19 Car Car HC 120.002
21 14 15 HC C3 C3 160.002
14 15 23 C3 C3 HC 89.999
14 15 24 C3 C3 HC 179.974
14 15 25 C3 C3 HC 90.004
22 14 15 HC C3 C3 79.995
14 15 23 C3 C3 HC 89.999
14 15 24 C3 C3 HC 179.974
14 15 25 C3 C3 HC 90.004
15 14 21 C3 C3 HC 160.002
22 14 21 HC C3 HC 80.007
15 14 22 C3 C3 HC 79.995
21 14 22 HC C3 HC 80.007
24 15 23 HC C3 HC 90.005
25 15 23 HC C3 HC 179.974
23 15 24 HC C3 HC 90.005
25 15 24 HC C3 HC 89.992
23 15 25 HC C3 HC 179.974
24 15 25 HC C3 HC 89.992
TORSION ANGLES
14 2 11 3 0.026
14 2 11 7 179.974
11 2 14 15 179.974
11 2 14 21 0.026
11 2 14 22 0.026
7 4 6 5 0.026
7 4 6 10 179.974
16 4 6 5 179.974
16 4 6 10 0.026
6 4 7 8 0.026
6 4 7 11 179.974
16 4 7 8 179.974
16 4 7 11 0.026
8 5 6 4 0.026
8 5 6 10 179.974
9 5 6 4 179.974
9 5 6 10 0.026
6 5 8 1 179.974
6 5 8 7 0.026
9 5 8 1 0.026
9 5 8 7 179.974
6 5 9 12 0.026
6 5 9 17 179.974
8 5 9 12 179.974
8 5 9 17 0.026
4 6 10 13 179.974
4 6 10 18 0.026
5 6 10 13 0.026
5 6 10 18 179.974
4 7 8 1 179.974
4 7 8 5 0.026
11 7 8 1 0.026
11 7 8 5 179.974
4 7 11 2 0.026
4 7 11 3 179.974
8 7 11 2 179.974
8 7 11 3 0.026
5 9 12 13 0.026
5 9 12 19 179.974
17 9 12 13 179.974
17 9 12 19 0.026
6 10 13 12 0.026
6 10 13 20 179.974
18 10 13 12 179.974
18 10 13 20 0.026
9 12 13 10 0.026
9 12 13 20 179.974
19 12 13 10 179.974
19 12 13 20 0.026
2 14 15 23 179.974
2 14 15 24 0.026
2 14 15 25 0.026
21 14 15 23 0.026
21 14 15 24 179.974
21 14 15 25 179.974
22 14 15 23 0.026
22 14 15 24 179.974
22 14 15 25 179.974
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