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3-Amino-5-bromo-1-(4-chloro-benzyl)-1,3-dihydro-indol-2-one 1HCl salt
3-Amino-5-bromo-1-(4-chloro-benzyl)-1,3-dihydro-indol-2-one 1HCl salt ID: B204158
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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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
              ------------------------------------------------------------------
   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
              ------------------------------------------------------------------
   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
              ------------------------------------------------------------------
   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
              ----------------------
   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
   2    1    4   C2  Nam  Car    107.860
   2    1    6   C2  Nam   C3    137.561
   4    1    6  Car  Nam   C3    114.579
   1    2    5  Nam   C2   C3    107.992
   1    2    9  Nam   C2   O2    125.788
   5    2    9   C3   C2   O2    126.220
   4    3    8  Car  Car  Car    119.944
   4    3    5  Car  Car   C3    108.095
   5    3    8   C3  Car  Car    131.961
   1    4    3  Nam  Car  Car    107.928
   3    4    7  Car  Car  Car    120.413
   1    4    7  Nam  Car  Car    131.659
   2    5   10   C2   C3   N3    137.118
   2    5    3   C2   C3  Car    108.125
   3    5   10  Car   C3   N3    114.757
   1    6   12  Nam   C3  Car    115.559
   4    7   13  Car  Car  Car    119.180
   3    8   11  Car  Car  Car    120.118
  13   11   15  Car  Car   Br    126.149
   8   11   13  Car  Car  Car    119.938
   8   11   15  Car  Car   Br    113.913
   6   12   17   C3  Car  Car    122.523
   6   12   18   C3  Car  Car    117.440
  17   12   18  Car  Car  Car    120.036
   7   13   11  Car  Car  Car    120.407
  16   14   20   Cl  Car  Car    121.542
  19   14   20  Car  Car  Car    119.597
  16   14   19   Cl  Car  Car    118.861
  12   17   20  Car  Car  Car    119.951
  12   18   19  Car  Car  Car    119.486
  14   19   18  Car  Car  Car    120.919
  14   20   17  Car  Car  Car    120.010


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
  15   11    8    3    179.974