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3-Amino-5-bromo-1-(2-chloro-benzyl)-1,3-dihydro-indol-2-one 1HCl salt |
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ID: B204160 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(=O)C(c2c1ccc(c2)Br)N)Cc1c(Cl)cccc1 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 0.7032 0.9639 1.4179 1.0789 1.3667 0.3652
C 8 0.8084 1.1544 0.7654 0.4424 1.1343 0.9186
C 9 1.1372 1.1560 0.4445 0.7689 0.8088 1.5374
O 10 0.8918 0.5542 1.2570 1.2570 0.8918 1.1703
C 11 1.1052 1.3856 1.8100 1.4359 1.7867 0.6670
N 12 1.2180 0.8822 0.7975 1.1807 0.5034 1.7130
C 13 1.3212 1.4667 0.7667 0.8848 1.1954 1.6142
C 14 1.1954 1.4667 0.8848 0.7667 1.3212 1.3606
Cl 15 1.3587 1.7325 1.9891 1.5621 2.0752 0.8626
Br 16 1.9159 2.0296 1.3127 1.4813 1.7048 2.2040
C 17 0.7696 0.8175 1.4415 1.2097 1.2608 0.6933
C 18 1.4289 1.6254 2.1447 1.8036 2.0561 1.0504
C 19 1.1864 1.1757 1.8416 1.6273 1.6167 1.0668
C 20 1.4603 1.5398 2.1576 1.8825 1.9839 1.2032
C 7 C 8 C 9 O 10 C 11 N 12
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C 7 0.0000
C 8 1.2797 0.0000
C 9 1.8282 0.8875 0.0000
O 10 1.0587 1.6799 1.6810 0.0000
C 11 0.4220 1.5500 2.2015 1.4274 0.0000
N 12 1.8426 1.5601 0.9561 1.1453 2.2646 0.0000
C 13 1.9508 0.7654 0.4445 2.0163 2.2746 1.3995
C 14 1.7203 0.4425 0.7690 2.0163 1.9898 1.6482
Cl 15 0.8301 1.5232 2.3175 1.8887 0.5293 2.5752
Br 16 2.5453 1.3213 0.8960 2.5685 2.8592 1.7841
C 17 0.4178 1.5172 1.8817 0.7069 0.7267 1.6782
C 18 0.7288 1.9564 2.5570 1.5250 0.4193 2.5036
C 19 0.7261 1.9294 2.2848 0.8829 0.8408 1.9851
C 20 0.8388 2.1179 2.5928 1.3017 0.7260 2.3815
C 13 C 14 Cl 15 Br 16 C 17 C 18
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C 13 0.0000
C 14 0.4416 0.0000
Cl 15 2.2879 1.9282 0.0000
Br 16 0.5967 0.9094 2.8352 0.0000
C 17 2.0908 1.9383 1.2170 2.6853 0.0000
C 18 2.6642 2.3981 0.8186 3.2544 0.8398 0.0000
C 19 2.5072 2.3543 1.3700 3.1007 0.4180 0.7305
C 20 2.7662 2.5574 1.2109 3.3628 0.7256 0.4204
C 19 C 20
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C 19 0.0000
C 20 0.4219 0.0000
ATOMIC CHARGES
N 1 -0.2531274320
C 2 0.2513263394
C 3 0.0180117323
C 4 0.0520466660
C 5 0.1915296550
C 6 0.1255938283
C 7 0.0085930830
C 8 0.0151537616
C 9 0.0055319350
O 10 -0.2726003824
C 11 0.0553065484
N 12 -0.1181846091
C 13 0.0343909316
C 14 0.0079560665
Cl 15 -0.0825180434
Br 16 -0.0490072790
C 17 -0.0017636683
C 18 0.0111296032
C 19 -0.0002155014
C 20 0.0008467654
BOND ANGLES
5 3 4 C3 Car Car 108.095
3 4 1 Car Car Nam 108.095
9 13 14 Car Car Car 120.407
13 14 8 Car Car Car 119.949
18 20 19 Car Car Car 120.290
20 19 17 Car Car Car 119.512
4 3 5 Car Car C3 108.095
3 5 2 Car C3 C2 108.132
14 13 9 Car Car Car 120.407
13 9 3 Car Car Car 119.180
19 20 18 Car Car Car 120.290
20 18 11 Car Car Car 119.668
TORSION ANGLES
5 2 1 4 0.026
5 2 1 6 179.974
10 2 1 4 179.974
10 2 1 6 0.026
9 3 4 1 179.974
9 3 4 8 0.026
5 3 4 1 0.026
5 3 4 8 179.974
3 4 1 2 0.026
3 4 1 6 179.974
8 4 1 2 179.974
8 4 1 6 0.026
12 5 2 1 179.974
12 5 2 10 0.026
3 5 2 1 0.026
3 5 2 10 179.974
7 6 1 2 0.026
7 6 1 4 179.974
11 7 6 1 179.974
17 7 6 1 0.026
14 8 4 3 0.026
14 8 4 1 179.974
13 9 3 4 0.026
13 9 3 5 179.974
15 11 7 6 0.026
15 11 7 17 179.974
18 11 7 6 179.974
18 11 7 17 0.026
16 13 14 8 179.974
9 13 14 8 0.026
13 14 8 4 0.026
19 17 7 6 179.974
19 17 7 11 0.026
20 18 11 7 0.026
20 18 11 15 179.974
20 19 17 7 0.026
18 20 19 17 0.026
4 3 5 2 0.026
4 3 5 12 179.974
9 3 5 2 179.974
9 3 5 12 0.026
14 13 9 3 0.026
16 13 9 3 179.974
19 20 18 11 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 5 is chiral: counterclockwise
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