Sign In Join Free

Products Information

3-Amino-1-(3-chloro-benzyl)-5-fluoro-1,3-dihydro-indol-2-one 1HCl salt
3-Amino-1-(3-chloro-benzyl)-5-fluoro-1,3-dihydro-indol-2-one 1HCl salt ID: B204149
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

Get a quote


SMILES:N1(C(=O)C(c2c1ccc(c2)F)N)Cc1cc(Cl)ccc1	
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    0.4418     0.0000 
   C   3    0.7159     0.7141     0.0000 
   C   4    0.4427     0.7141     0.4417     0.0000 
   C   5    0.7167     0.4417     0.4427     0.7159     0.0000 
   C   6    0.5003     0.8918     1.1645     0.7732     1.2168     0.0000 
   C   7    0.8089     1.1523     0.7691     0.4445     1.1373     0.9187 
   C   8    1.1373     1.1544     0.4460     0.7675     0.8126     1.5397 
   O   9    0.9571     0.6292     1.3268     1.3268     0.9571     1.2228 
   C  10    0.7045     0.9681     1.4191     1.0787     1.3696     0.3611 
   N  11    1.2181     0.8813     0.7975     1.1808     0.5034     1.7172 
   C  12    1.3250     1.4667     0.7709     0.8885     1.1996     1.6202 
   C  13    1.1084     1.3872     1.8140     1.4408     1.7887     0.6690 
   C  14    1.1954     1.4626     0.8848     0.7667     1.3212     1.3625 
   C  15    1.4284     1.6211     2.1443     1.8061     2.0514     1.0528 
   F  16    1.9227     2.0238     1.3101     1.4902     1.6967     2.2209 
  Cl  17    1.8643     2.0761     2.5786     2.2195     2.5041     1.4498 
   C  18    1.1758     1.1638     1.8286     1.6171     1.6015     1.0630 
   C  19    0.7547     0.8061     1.4265     1.1949     1.2470     0.6842 
   C  20    1.4541     1.5302     2.1495     1.8780     1.9719     1.2029 

              C   7      C   8      O   9      C  10      N  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8875     0.0000 
   O   9    1.7495     1.7524     0.0000 
   C  10    1.2760     1.8282     1.0964     0.0000 
   N  11    1.5636     0.9616     1.1934     1.8460     0.0000 
   C  12    0.7711     0.4424     2.0909     1.9534     1.4032     0.0000 
   C  13    1.5542     2.2051     1.4455     0.4200     2.2660     2.2835 
   C  14    0.4445     0.7633     2.0867     1.7183     1.6482     0.4417 
   C  15    1.9613     2.5575     1.5132     0.7295     2.4969     2.6719 
   F  16    1.3441     0.8845     2.6334     2.5566     1.7652     0.6035 
  Cl  17    2.3266     2.9808     1.9518     1.1598     2.9528     3.0641 
   C  18    1.9212     2.2731     0.8470     0.7298     1.9687     2.5001 
   C  19    1.5029     1.8675     0.7184     0.4194     1.6658     2.0797 
   C  20    2.1161     2.5859     1.2668     0.8420     2.3669     2.7657 

              C  13      C  14      C  15      F  16     Cl  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.9966     0.0000 
   C  15    0.4230     2.4054     0.0000 
   F  16    2.8813     0.9341     3.2735     0.0000 
  Cl  17    0.7814     2.7655     0.4562     3.6604     0.0000 
   C  18    0.8420     2.3458     0.7274     3.0951     1.1302     0.0000 
   C  19    0.7274     1.9241     0.8409     2.6767     1.2957     0.4230 
   C  20    0.7297     2.5566     0.4194     3.3682     0.7368     0.4200 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    0.7294     0.0000 



ATOMIC CHARGES
   N   1   -0.2531534764
   C   2    0.2513267959
   C   3    0.0197541257
   C   4    0.0521576707
   C   5    0.1915848467
   C   6    0.1247853713
   C   7    0.0169528676
   C   8    0.0284752407
   O   9   -0.2726003804
   C  10   -0.0011594273
   N  11   -0.1181838423
   C  12    0.1399686938
   C  13    0.0087934312
   C  14    0.0308971383
   C  15    0.0574116738
   F  16   -0.2041804761
  Cl  17   -0.0822539817
   C  18    0.0005966613
   C  19   -0.0025482209
   C  20    0.0113752883


BOND ANGLES
   2    1    4   C2  Nam  Car    107.685
   2    1    6   C2  Nam   C3    142.307
   4    1    6  Car  Nam   C3    110.008
   1    2    5  Nam   C2   C3    108.432
   1    2    9  Nam   C2   O2    125.780
   5    2    9   C3   C2   O2    125.788
   4    3    8  Car  Car  Car    119.675
   4    3    5  Car  Car   C3    108.095
   5    3    8   C3  Car  Car    132.230
   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   11   C2   C3   N3    137.561
   2    5    3   C2   C3  Car    107.693
   3    5   11  Car   C3   N3    114.746
   1    6   10  Nam   C3  Car    108.667
   4    7   14  Car  Car  Car    119.180
   3    8   12  Car  Car  Car    120.388
   6   10   13   C3  Car  Car    117.622
   6   10   19   C3  Car  Car    122.277
  13   10   19  Car  Car  Car    120.100
  14   12   16  Car  Car    F    125.994
   8   12   14  Car  Car  Car    119.393
   8   12   16  Car  Car    F    114.613
  10   13   15  Car  Car  Car    119.839
   7   14   12  Car  Car  Car    120.958
  13   15   17  Car  Car   Cl    125.411
  13   15   20  Car  Car  Car    120.052
  17   15   20   Cl  Car  Car    114.537
  19   18   20  Car  Car  Car    119.826
  10   19   18  Car  Car  Car    120.061
  15   20   18  Car  Car  Car    120.123


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
  11    5    2    1    179.974
  11    5    2    9      0.026
   3    5    2    1      0.026
   3    5    2    9    179.974
  10    6    1    2      0.026
  10    6    1    4    179.974
  14    7    4    3      0.026
  14    7    4    1    179.974
  12    8    3    4      0.026
  12    8    3    5    179.974
  13   10    6    1    179.974
  19   10    6    1      0.026
  16   12   14    7    179.974
   8   12   14    7      0.026
  15   13   10    6    179.974
  15   13   10   19      0.026
  12   14    7    4      0.026
  17   15   13   10    179.974
  20   15   13   10      0.026
  20   18   19   10      0.026
  18   19   10    6    179.974
  18   19   10   13      0.026
  15   20   18   19      0.026
   4    3    5    2      0.026
   4    3    5   11    179.974
   8    3    5    2    179.974
   8    3    5   11      0.026
  14   12    8    3      0.026
  16   12    8    3    179.974
  18   20   15   13      0.026
  18   20   15   17    179.974


CHIRAL ATOMS
  18   20   15   17    179.974