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3-Amino-5-bromo-1-(4-chloro-benzyl)-1,3-dihydro-indol-2-one 1HCl salt |
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ID: B204158 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(=O)C(c2c1ccc(c2)Br)N)Cc1ccc(Cl)cc1 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 0.4417 0.0000
C 3 0.7184 0.7181 0.0000
C 4 0.4467 0.7181 0.4417 0.0000
C 5 0.7167 0.4442 0.4427 0.7159 0.0000
C 6 0.5034 0.8813 1.1825 0.8000 1.2183 0.0000
C 7 0.8130 1.1560 0.7690 0.4445 1.1372 0.9598
C 8 1.1373 1.1544 0.4423 0.7654 0.8084 1.5624
O 9 0.9033 0.5709 1.2735 1.2735 0.9072 1.1537
N 10 1.2179 0.8823 0.7975 1.1808 0.5034 1.7167
C 11 1.3250 1.4667 0.7667 0.8848 1.1954 1.6514
C 12 0.7046 0.9681 1.4215 1.0818 1.3709 0.3216
C 13 1.1996 1.4667 0.8848 0.7667 1.3212 1.4032
C 14 1.4648 1.5500 2.1662 1.8894 1.9942 1.1631
Br 15 1.9118 2.0118 1.2940 1.4761 1.6801 2.2433
Cl 16 1.9625 2.0021 2.6515 2.3940 2.4440 1.6744
C 17 0.7715 0.8233 1.4474 1.2152 1.2667 0.6529
C 18 1.1057 1.3891 1.8118 1.4367 1.7897 0.6369
C 19 1.4275 1.6279 2.1458 1.8037 2.0583 1.0125
C 20 1.1914 1.1875 1.8522 1.6359 1.6287 1.0250
C 7 C 8 O 9 N 10 C 11 C 12
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C 7 0.0000
C 8 0.8875 0.0000
O 9 1.6971 1.6960 0.0000
N 10 1.5636 0.9579 1.1565 0.0000
C 11 0.7691 0.4424 2.0329 1.3995 0.0000
C 12 1.2797 1.8283 1.0697 1.8468 1.9535 0.0000
C 13 0.4445 0.7654 2.0329 1.6483 0.4417 1.7221
C 14 2.1211 2.5983 1.3096 2.3927 2.7729 0.8418
Br 15 1.3333 0.8721 2.5644 1.7488 0.5933 2.5467
Cl 16 2.6327 3.0884 1.6684 2.8047 3.2786 1.3533
C 17 1.5214 1.8851 0.7134 1.6838 2.0965 0.4210
C 18 1.5466 2.1992 1.4371 2.2680 2.2746 0.4213
C 19 1.9530 2.5543 1.5292 2.5063 2.6639 0.7262
C 20 1.9352 2.2929 0.8911 1.9979 2.5162 0.7289
C 13 C 14 Br 15 Cl 16 C 17 C 18
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C 13 0.0000
C 14 2.5625 0.0000
Br 15 0.9254 3.3653 0.0000
Cl 16 3.0740 0.5116 3.8699 0.0000
C 17 1.9434 0.7294 2.6826 1.2041 0.0000
C 18 1.9888 0.7289 2.8627 1.1952 0.7296 0.0000
C 19 2.3969 0.4184 3.2554 0.8021 0.8385 0.4194
C 20 2.3615 0.4214 3.1009 0.8154 0.4208 0.8420
C 19 C 20
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C 19 0.0000
C 20 0.7257 0.0000
ATOMIC CHARGES
N 1 -0.2531552462
C 2 0.2513260285
C 3 0.0180117307
C 4 0.0520462721
C 5 0.1915296537
C 6 0.1247595533
C 7 0.0151537600
C 8 0.0055319350
O 9 -0.2726003837
N 10 -0.1181846091
C 11 0.0343909316
C 12 -0.0019450881
C 13 0.0079560665
C 14 0.0576531164
Br 15 -0.0490072790
Cl 16 -0.0822447037
C 17 -0.0017360772
C 18 -0.0017360772
C 19 0.0111252083
C 20 0.0111252083
BOND ANGLES
5 3 4 C3 Car Car 108.095
3 4 1 Car Car Nam 107.928
8 11 13 Car Car Car 119.938
11 13 7 Car Car Car 120.407
19 14 20 Car Car Car 119.597
14 20 17 Car Car Car 120.010
4 3 5 Car Car C3 108.095
3 5 2 Car C3 C2 108.125
20 14 19 Car Car Car 119.597
14 19 18 Car Car Car 120.919
13 11 8 Car Car Car 119.938
11 8 3 Car Car Car 120.118
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
10 5 2 1 179.974
10 5 2 9 0.026
3 5 2 1 0.026
3 5 2 9 179.974
12 6 1 2 0.026
12 6 1 4 179.974
13 7 4 3 0.026
13 7 4 1 179.974
11 8 3 4 0.026
11 8 3 5 179.974
15 11 13 7 179.974
8 11 13 7 0.026
17 12 6 1 0.026
18 12 6 1 179.974
11 13 7 4 0.026
16 14 20 17 179.974
19 14 20 17 0.026
20 17 12 6 179.974
20 17 12 18 0.026
19 18 12 6 179.974
19 18 12 17 0.026
14 19 18 12 0.026
14 20 17 12 0.026
4 3 5 2 0.026
4 3 5 10 179.974
8 3 5 2 179.974
8 3 5 10 0.026
20 14 19 18 0.026
16 14 19 18 179.974
13 11 8 3 0.026
15 11 8 3 179.974
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 5 is chiral: counterclockwise
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