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3-Amino-5-bromo-1-(4-fluoro-benzyl)-1,3-dihydro-indol-2-one 1HCl salt
3-Amino-5-bromo-1-(4-fluoro-benzyl)-1,3-dihydro-indol-2-one 1HCl salt ID: B204162
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:N1(C(=O)C(c2c1ccc(c2)Br)N)Cc1ccc(F)cc1	
FORMULA: C15H12BrFN2O
MASS: 335.1710
EXACT MASS: 334.0117032
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    0.5039     0.8813     1.1824     0.8000     1.2182     0.0000 
   C   7    0.8089     1.1561     0.7690     0.4445     1.1372     0.9599 
   C   8    1.1343     1.1545     0.4425     0.7654     0.8085     1.5624 
   O   9    0.8994     0.5625     1.2652     1.2652     0.8994     1.1481 
   N  10    1.2180     0.8823     0.7975     1.1807     0.5034     1.7166 
   C  11    1.3212     1.4667     0.7667     0.8848     1.1954     1.6513 
   C  12    0.7292     0.9735     1.4449     1.1124     1.3825     0.3612 
   C  13    1.1954     1.4667     0.8848     0.7667     1.3212     1.4032 
   C  14    1.4554     1.4928     2.1372     1.8875     1.9361     1.1996 
  Br  15    1.9737     2.1031     1.3884     1.5356     1.7880     2.2843 
   F  16    1.9766     1.9685     2.6416     2.4130     2.4046     1.7303 
   C  17    0.7468     0.7766     1.4095     1.1885     1.2204     0.6588 
   C  18    1.1390     1.3900     1.8507     1.4906     1.8028     0.6927 
   C  19    1.4472     1.6047     2.1612     1.8412     2.0427     1.0667 
   C  20    1.1635     1.1159     1.7975     1.6062     1.5527     1.0445 

              C   7      C   8      O   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8875     0.0000 
   O   9    1.6891     1.6880     0.0000 
   N  10    1.5635     0.9578     1.1509     0.0000 
   C  11    0.7689     0.4424     2.0246     1.3994     0.0000 
   C  12    1.3180     1.8552     1.0488     1.8541     1.9866     0.0000 
   C  13    0.4445     0.7654     2.0246     1.6482     0.4416     1.7597 
   C  14    2.1478     2.5746     1.2072     2.3139     2.7723     0.8393 
  Br  15    1.3527     0.9802     2.6535     1.8786     0.6528     2.6279 
   F  16    2.6801     3.0824     1.5927     2.7386     3.2968     1.3694 
   C  17    1.5056     1.8485     0.6644     1.6343     2.0673     0.4191 
   C  18    1.6250     2.2484     1.3925     2.2719     2.3415     0.4203 
   C  19    2.0213     2.5799     1.4554     2.4745     2.7130     0.7288 
   C  20    1.9264     2.2398     0.7871     1.9057     2.4801     0.7274 

              C  13      C  14     Br  15      F  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.5847     0.0000 
  Br  15    0.9256     3.4228     0.0000 
   F  16    3.1167     0.5322     3.9486     0.0000 
   C  17    1.9235     0.7288     2.7201     1.2357     0.0000 
   C  18    2.0686     0.7274     2.9679     1.1970     0.7281     0.0000 
   C  19    2.4657     0.4191     3.3503     0.7960     0.8420     0.4217 
   C  20    2.3451     0.4203     3.1327     0.8526     0.4217     0.8409 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    0.7281     0.0000 



ATOMIC CHARGES
   N   1   -0.2531552415
   C   2    0.2513260285
   C   3    0.0180117307
   C   4    0.0520462721
   C   5    0.1915296537
   C   6    0.1247606739
   C   7    0.0151537600
   C   8    0.0055319350
   O   9   -0.2726003837
   N  10   -0.1181846091
   C  11    0.0343909316
   C  12   -0.0018556320
   C  13    0.0079560665
   C  14    0.1401252363
  Br  15   -0.0490072790
   F  16   -0.2041720939
   C  17   -0.0002970575
   C  18   -0.0002970575
   C  19    0.0293685330
   C  20    0.0293685330


BOND ANGLES
   2    1    4   C2  Nam  Car    108.132
   2    1    6   C2  Nam   C3    136.647
   4    1    6  Car  Nam   C3    115.220
   1    2    5  Nam   C2   C3    107.545
   1    2    9  Nam   C2   O2    126.227
   5    2    9   C3   C2   O2    126.227
   4    3    8  Car  Car  Car    119.949
   4    3    5  Car  Car   C3    108.095
   5    3    8   C3  Car  Car    131.956
   1    4    3  Nam  Car  Car    108.095
   3    4    7  Car  Car  Car    120.407
   1    4    7  Nam  Car  Car    131.498
   2    5   10   C2   C3   N3    137.122
   2    5    3   C2   C3  Car    108.132
   3    5   10  Car   C3   N3    114.746
   1    6   12  Nam   C3  Car    113.894
   4    7   13  Car  Car  Car    119.180
   3    8   11  Car  Car  Car    120.096
  13   11   15  Car  Car   Br    114.115
   8   11   13  Car  Car  Car    119.955
   8   11   15  Car  Car   Br    125.930
   6   12   17   C3  Car  Car    115.010
   6   12   18   C3  Car  Car    124.670
  17   12   18  Car  Car  Car    120.321
   7   13   11  Car  Car  Car    120.413
  16   14   20    F  Car  Car    126.618
  19   14   20  Car  Car  Car    120.321
  16   14   19    F  Car  Car    113.061
  12   17   20  Car  Car  Car    119.803
  12   18   19  Car  Car  Car    119.877
  14   19   18  Car  Car  Car    119.803
  14   20   17  Car  Car  Car    119.877


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