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3-Amino-5-bromo-1-(3-chloro-benzyl)-1,3-dihydro-indol-2-one 1HCl salt |
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ID: B204159 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(=O)C(c2c1ccc(c2)Br)N)Cc1cc(Cl)ccc1 FORMULA: C15H12BrClN2O
MASS: 351.6256
EXACT MASS: 349.9821527
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.4442 0.0000
C 3 0.7158 0.7181 0.0000
C 4 0.4427 0.7181 0.4416 0.0000
C 5 0.7166 0.4442 0.4427 0.7158 0.0000
C 6 0.4962 0.8889 1.1606 0.7698 1.2126 0.0000
C 7 0.8084 1.1544 0.7654 0.4424 1.1343 0.9186
C 8 1.1372 1.1560 0.4445 0.7689 0.8088 1.5374
O 9 0.9571 0.6250 1.3268 1.3268 0.9571 1.2198
C 10 0.7032 0.9639 1.4179 1.0789 1.3667 0.3652
N 11 1.2180 0.8822 0.7975 1.1807 0.5034 1.7130
C 12 1.3212 1.4667 0.7667 0.8848 1.1954 1.6142
C 13 1.1102 1.3872 1.8160 1.4434 1.7897 0.6749
C 14 1.1954 1.4667 0.8848 0.7667 1.3212 1.3606
C 15 1.4251 1.6157 2.1410 1.8032 2.0476 1.0528
Br 16 1.9227 2.0278 1.3101 1.4901 1.6967 2.2182
Cl 17 1.8609 2.0707 2.5751 2.2164 2.5003 1.4499
C 18 1.1741 1.1579 1.8262 1.6155 1.5984 1.0630
C 19 0.7567 0.8025 1.4271 1.1971 1.2458 0.6883
C 20 1.4517 1.5244 2.1467 1.8759 1.9685 1.2030
C 7 C 8 O 9 C 10 N 11 C 12
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C 7 0.0000
C 8 0.8875 0.0000
O 9 1.7483 1.7494 0.0000
C 10 1.2797 1.8282 1.0907 0.0000
N 11 1.5601 0.9561 1.1934 1.8426 0.0000
C 12 0.7654 0.4445 2.0867 1.9508 1.3995 0.0000
C 13 1.5600 2.2086 1.4442 0.4242 2.2667 2.2835
C 14 0.4425 0.7690 2.0867 1.7203 1.6482 0.4416
C 15 1.9612 2.5548 1.5090 0.7267 2.4929 2.6660
Br 16 1.3410 0.8880 2.6334 2.5575 1.7653 0.6069
Cl 17 2.3266 2.9783 1.9476 1.1577 2.9488 3.0582
C 18 1.9211 2.2696 0.8429 0.7256 1.9650 2.4946
C 19 1.5070 1.8675 0.7131 0.4194 1.6635 2.0779
C 20 2.1161 2.5828 1.2627 0.8381 2.3632 2.7600
C 13 C 14 C 15 Br 16 Cl 17 C 18
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C 13 0.0000
C 14 2.0000 0.0000
C 15 0.4176 2.4032 0.0000
Br 16 2.8844 0.9340 3.2708 0.0000
Cl 17 0.7755 2.7630 0.4562 3.6576 0.0000
C 18 0.8416 2.3448 0.7274 3.0932 1.1302 0.0000
C 19 0.7313 1.9272 0.8400 2.6784 1.2948 0.4190
C 20 0.7265 2.5551 0.4194 3.3660 0.7368 0.4200
C 19 C 20
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C 19 0.0000
C 20 0.7267 0.0000
ATOMIC CHARGES
N 1 -0.2531548984
C 2 0.2513260298
C 3 0.0180117307
C 4 0.0520462737
C 5 0.1915296537
C 6 0.1247853647
C 7 0.0151537600
C 8 0.0055319350
O 9 -0.2726003837
C 10 -0.0011594273
N 11 -0.1181846091
C 12 0.0343909316
C 13 0.0087934312
C 14 0.0079560665
C 15 0.0574116738
Br 16 -0.0490072790
Cl 17 -0.0822539817
C 18 0.0005966613
C 19 -0.0025482209
C 20 0.0113752883
BOND ANGLES
5 3 4 C3 Car Car 108.095
3 4 1 Car Car Nam 108.095
8 12 14 Car Car Car 120.407
12 14 7 Car Car Car 119.949
15 20 18 Car Car Car 120.100
20 18 19 Car Car Car 120.026
4 3 5 Car Car C3 108.095
3 5 2 Car C3 C2 108.132
14 12 8 Car Car Car 120.407
12 8 3 Car Car Car 119.180
18 20 15 Car Car Car 120.100
20 15 13 Car Car Car 120.418
TORSION ANGLES
5 2 1 4 0.026
5 2 1 6 179.974
9 2 1 4 179.974
9 2 1 6 0.026
8 3 4 1 179.974
8 3 4 7 0.026
5 3 4 1 0.026
5 3 4 7 179.974
3 4 1 2 0.026
3 4 1 6 179.974
7 4 1 2 179.974
7 4 1 6 0.026
11 5 2 1 179.974
11 5 2 9 0.026
3 5 2 1 0.026
3 5 2 9 179.974
10 6 1 2 0.026
10 6 1 4 179.974
14 7 4 3 0.026
14 7 4 1 179.974
12 8 3 4 0.026
12 8 3 5 179.974
13 10 6 1 179.974
19 10 6 1 0.026
16 12 14 7 179.974
8 12 14 7 0.026
15 13 10 6 179.974
15 13 10 19 0.026
12 14 7 4 0.026
17 15 13 10 179.974
20 15 13 10 0.026
20 18 19 10 0.026
18 19 10 6 179.974
18 19 10 13 0.026
15 20 18 19 0.026
4 3 5 2 0.026
4 3 5 11 179.974
8 3 5 2 179.974
8 3 5 11 0.026
14 12 8 3 0.026
16 12 8 3 179.974
18 20 15 13 0.026
18 20 15 17 179.974
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 5 is chiral: counterclockwise
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