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3-Amino-1-(2-chloro-benzyl)-5-fluoro-1,3-dihydro-indol-2-one 1HCl salt
3-Amino-1-(2-chloro-benzyl)-5-fluoro-1,3-dihydro-indol-2-one 1HCl salt ID: B204150
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:N1(C(=O)C(c2c1ccc(c2)F)N)Cc1c(Cl)cccc1	
FORMULA: C15H12ClFN2O
MASS: 290.7200
EXACT MASS: 290.0622189
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    0.5003     0.8928     1.1644     0.7732     1.2167     0.0000 
   C   7    0.7068     0.9681     1.4214     1.0818     1.3708     0.3652 
   C   8    0.8088     1.1560     0.7689     0.4445     1.1372     0.9186 
   C   9    1.1343     1.1544     0.4424     0.7654     0.8084     1.5374 
   O  10    0.8918     0.5542     1.2570     1.2570     0.8918     1.1733 
   C  11    1.1091     1.3897     1.8137     1.4393     1.7907     0.6671 
   N  12    1.2180     0.8822     0.7975     1.1807     0.5034     1.7171 
   C  13    1.3212     1.4667     0.7667     0.8848     1.1954     1.6170 
   C  14    1.1954     1.4667     0.8848     0.7667     1.3212     1.3625 
  Cl  15    1.3628     1.7365     1.9931     1.5660     2.0793     0.8626 
   F  16    1.9140     2.0285     1.3118     1.4792     1.7044     2.2040 
   C  17    0.7696     0.8175     1.4415     1.2097     1.2608     0.6943 
   C  18    1.4289     1.6254     2.1447     1.8036     2.0561     1.0478 
   C  19    1.1880     1.1787     1.8440     1.6289     1.6198     1.0668 
   C  20    1.4629     1.5432     2.1605     1.8848     1.9873     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    1.8283     0.8875     0.0000 
   O  10    1.0625     1.6810     1.6799     0.0000 
   C  11    0.4220     1.5500     2.2016     1.4315     0.0000 
   N  12    1.8467     1.5635     0.9578     1.1453     2.2687     0.0000 
   C  13    1.9534     0.7690     0.4425     2.0163     2.2776     1.3995 
   C  14    1.7221     0.4445     0.7654     2.0163     1.9923     1.6482 
  Cl  15    0.8300     1.5232     2.3175     1.8924     0.5292     2.5793 
   F  16    2.5454     1.3213     0.8960     2.5676     2.8593     1.7848 
   C  17    0.4204     1.5165     1.8792     0.7069     0.7306     1.6782 
   C  18    0.7256     1.9541     2.5538     1.5250     0.4179     2.5036 
   C  19    0.7261     1.9294     2.2848     0.8869     0.8408     1.9886 
   C  20    0.8388     2.1179     2.5928     1.3058     0.7260     2.3852 

              C  13      C  14     Cl  15      F  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.4416     0.0000 
  Cl  15    2.2913     1.9314     0.0000 
   F  16    0.5945     0.9060     2.8352     0.0000 
   C  17    2.0908     1.9383     1.2205     2.6834     0.0000 
   C  18    2.6642     2.3981     0.8195     3.2518     0.8398     0.0000 
   C  19    2.5089     2.3553     1.3700     3.1007     0.4194     0.7267 
   C  20    2.7684     2.5591     1.2109     3.3629     0.7288     0.4178 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    0.4220     0.0000 



ATOMIC CHARGES
   N   1   -0.2531260100
   C   2    0.2513271055
   C   3    0.0197541273
   C   4    0.0521580630
   C   5    0.1915848481
   C   6    0.1255938349
   C   7    0.0085930830
   C   8    0.0169528692
   C   9    0.0284752407
   O  10   -0.2726003791
   C  11    0.0553065484
   N  12   -0.1181838423
   C  13    0.1399686938
   C  14    0.0308971383
  Cl  15   -0.0825180434
   F  16   -0.2041804761
   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    141.860
   4    1    6  Car  Nam   C3    110.008
   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    119.955
   4    3    5  Car  Car   C3    108.095
   5    3    9   C3  Car  Car    131.949
   1    4    3  Nam  Car  Car    108.095
   3    4    8  Car  Car  Car    120.413
   1    4    8  Nam  Car  Car    131.491
   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    108.492
   6    7   11   C3  Car  Car    115.673
   6    7   17   C3  Car  Car    124.048
  11    7   17  Car  Car  Car    120.279
   4    8   14  Car  Car  Car    119.180
   3    9   13  Car  Car  Car    120.096
   7   11   15  Car  Car   Cl    121.108
   7   11   18  Car  Car  Car    119.515
  15   11   18   Cl  Car  Car    119.377
  14   13   16  Car  Car    F    121.246
   9   13   14  Car  Car  Car    119.949
   9   13   16  Car  Car    F    118.805
   8   14   13  Car  Car  Car    120.407
   7   17   19  Car  Car  Car    119.673
  11   18   20  Car  Car  Car    120.651
  17   19   20  Car  Car  Car    120.035
  18   20   19  Car  Car  Car    119.847


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