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3-Amino-5-bromo-1-(2-chloro-benzyl)-1,3-dihydro-indol-2-one 1HCl salt
3-Amino-5-bromo-1-(2-chloro-benzyl)-1,3-dihydro-indol-2-one 1HCl salt ID: B204160
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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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
              ------------------------------------------------------------------
   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
              ------------------------------------------------------------------
   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
              ------------------------------------------------------------------
   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
              ----------------------
   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
   2    1    4   C2  Nam  Car    108.132
   2    1    6   C2  Nam   C3    141.844
   4    1    6  Car  Nam   C3    110.024
   1    2    5  Nam   C2   C3    107.545
   1    2   10  Nam   C2   O2    126.227
   5    2   10   C3   C2   O2    126.227
   4    3    9  Car  Car  Car    120.413
   4    3    5  Car  Car   C3    108.095
   5    3    9   C3  Car  Car    131.491
   1    4    3  Nam  Car  Car    108.095
   3    4    8  Car  Car  Car    119.955
   1    4    8  Nam  Car  Car    131.949
   2    5   12   C2   C3   N3    137.111
   2    5    3   C2   C3  Car    108.132
   3    5   12  Car   C3   N3    114.757
   1    6    7  Nam   C3  Car    108.493
   6    7   11   C3  Car  Car    115.658
   6    7   17   C3  Car  Car    124.508
  11    7   17  Car  Car  Car    119.834
   4    8   14  Car  Car  Car    120.096
   3    9   13  Car  Car  Car    119.180
   7   11   15  Car  Car   Cl    121.116
   7   11   18  Car  Car  Car    120.053
  15   11   18   Cl  Car  Car    118.831
  14   13   16  Car  Car   Br    121.583
   9   13   14  Car  Car  Car    120.407
   9   13   16  Car  Car   Br    118.010
   8   14   13  Car  Car  Car    119.949
   7   17   19  Car  Car  Car    120.643
  11   18   20  Car  Car  Car    119.668
  17   19   20  Car  Car  Car    119.512
  18   20   19  Car  Car  Car    120.290


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
  19   20   18   11      0.026