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3-Amino-1-(3,4-dichloro-benzyl)-5-fluoro-1,3-dihydro-indol-2-one 1HCl salt
3-Amino-1-(3,4-dichloro-benzyl)-5-fluoro-1,3-dihydro-indol-2-one 1HCl salt ID: B204151
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:N1(C(=O)C(c2c1ccc(c2)F)N)Cc1cc(c(cc1)Cl)Cl	
FORMULA: C15H11Cl2FN2O
MASS: 325.1650
EXACT MASS: 324.0232466
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    0.7159     0.7141     0.0000 
   C   4    0.4427     0.7141     0.4417     0.0000 
   C   5    0.7167     0.4418     0.4427     0.7159     0.0000 
   C   6    0.4961     0.8876     1.1606     0.7697     1.2126     0.0000 
   C   7    0.8085     1.1506     0.7654     0.4424     1.1343     0.9187 
   C   8    1.1402     1.1561     0.4481     0.7711     0.8130     1.5397 
   C   9    1.1189     1.0822     1.7567     1.5615     1.5176     1.0445 
   O  10    0.8956     0.5625     1.2611     1.2611     0.8956     1.1731 
   C  11    1.4180     1.4655     2.1025     1.8491     1.9067     1.2036 
   C  12    0.7010     0.9639     1.4157     1.0759     1.3657     0.3612 
   C  13    0.7069     0.7531     1.3743     1.1482     1.1939     0.6627 
   N  14    1.2181     0.8814     0.7975     1.1808     0.5034     1.7130 
   C  15    1.4143     1.5835     2.1292     1.8045     2.0181     1.0667 
   C  16    1.3250     1.4667     0.7709     0.8885     1.1996     1.6174 
  Cl  17    1.4000     1.1966     1.9107     1.8260     1.5728     1.4695 
   C  18    1.1954     1.4626     0.8848     0.7667     1.3212     1.3606 
   C  19    1.1143     1.3782     1.8239     1.4583     1.7857     0.6927 
  Cl  20    1.9162     1.9073     2.5789     2.3535     2.3400     1.7231 
   F  21    1.9247     2.0250     1.3112     1.4924     1.6972     2.2209 

              C   7      C   8      C   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8875     0.0000 
   C   9    1.8812     2.2044     0.0000 
   O  10    1.6839     1.6890     0.7695     0.0000 
   C  11    2.1084     2.5450     0.4216     1.1911     0.0000 
   C  12    1.2760     1.8283     0.7274     1.0623     0.8434     0.0000 
   C  13    1.4643     1.8183     0.4177     0.6691     0.7288     0.4218 
   N  14    1.5601     0.9598     1.8776     1.1482     2.2895     1.8420 
   C  15    1.9817     2.5517     0.7281     1.4482     0.4218     0.7288 
   C  16    0.7675     0.4445     2.4402     2.0246     2.7376     1.9509 
  Cl  17    2.2058     2.3502     0.5101     0.6811     0.8036     1.1985 
   C  18    0.4423     0.7670     2.2995     2.0204     2.5443     1.7165 
   C  19    1.5874     2.2238     0.8409     1.3976     0.7313     0.4203 
  Cl  20    2.6261     3.0256     0.8259     1.5303     0.5195     1.3626 
   F  21    1.3440     0.8845     3.0341     2.5693     3.3406     2.5566 

              C  13      N  14      C  15      C  16     Cl  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   N  14    1.6149     0.0000 
   C  15    0.8407     2.4546     0.0000 
   C  16    2.0316     1.4032     2.6778     0.0000 
  Cl  17    0.8071     1.8112     1.1952     2.6556     0.0000 
   C  18    1.8819     1.6482     2.4240     0.4417     2.5912     0.0000 
   C  19    0.7290     2.2587     0.4217     2.3082     1.3509     2.0282 
  Cl  20    1.2120     2.6737     0.8095     3.2407     0.9461     3.0604 
   F  21    2.6297     1.7645     3.2831     0.6059     3.2215     0.9376 

              C  19     Cl  20      F  21
              ---------------------------------
   C  19    0.0000 
  Cl  20    1.2042     0.0000 
   F  21    2.9100     3.8408     0.0000 



ATOMIC CHARGES
   N   1   -0.2531534736
   C   2    0.2513267959
   C   3    0.0197541257
   C   4    0.0521576707
   C   5    0.1915848467
   C   6    0.1247860379
   C   7    0.0169528676
   C   8    0.0284752407
   C   9    0.0679379808
   O  10   -0.2726003804
   C  11    0.0681793043
   C  12   -0.0011061285
   C  13    0.0096467686
   N  14   -0.1181838423
   C  15    0.0119785287
   C  16    0.1399686938
  Cl  17   -0.0813742764
   C  18    0.0308971383
   C  19   -0.0016824491
  Cl  20   -0.0813649731
   F  21   -0.2041804761


BOND ANGLES
   2    1    4   C2  Nam  Car    107.693
   2    1    6   C2  Nam   C3    142.283
   4    1    6  Car  Nam   C3    110.024
   1    2    5  Nam   C2   C3    108.432
   1    2   10  Nam   C2   O2    125.788
   5    2   10   C3   C2   O2    125.780
   4    3    8  Car  Car  Car    120.141
   4    3    5  Car  Car   C3    108.095
   5    3    8   C3  Car  Car    131.763
   1    4    3  Nam  Car  Car    108.095
   3    4    7  Car  Car  Car    119.938
   1    4    7  Nam  Car  Car    131.967
   2    5   14   C2   C3   N3    137.569
   2    5    3   C2   C3  Car    107.685
   3    5   14  Car   C3   N3    114.746
   1    6   12  Nam   C3  Car    108.698
   4    7   18  Car  Car  Car    120.118
   3    8   16  Car  Car  Car    119.452
  11    9   13  Car  Car  Car    120.523
  13    9   17  Car  Car   Cl    120.587
  11    9   17  Car  Car   Cl    118.889
   9   11   20  Car  Car   Cl    122.355
   9   11   15  Car  Car  Car    119.375
  15   11   20  Car  Car   Cl    118.270
   6   12   13   C3  Car  Car    115.425
   6   12   19   C3  Car  Car    124.670
  13   12   19  Car  Car  Car    119.905
   9   13   12  Car  Car  Car    120.101
  11   15   19  Car  Car  Car    120.218
  18   16   21  Car  Car    F    126.310
   8   16   18  Car  Car  Car    119.862
   8   16   21  Car  Car    F    113.828
   7   18   16  Car  Car  Car    120.489
  12   19   15  Car  Car  Car    119.877


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
   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
  14    5    2    1    179.974
  14    5    2   10      0.026
   3    5    2    1      0.026
   3    5    2   10    179.974
  12    6    1    2      0.026
  12    6    1    4    179.974
  18    7    4    3      0.026
  18    7    4    1    179.974
  16    8    3    4      0.026
  16    8    3    5    179.974
  11    9   13   12      0.026
  17    9   13   12    179.974
  20   11    9   13    179.974
  20   11    9   17      0.026
  15   11    9   13      0.026
  15   11    9   17    179.974
  13   12    6    1      0.026
  19   12    6    1    179.974
   9   13   12    6    179.974
   9   13   12   19      0.026
  11   15   19   12      0.026
  21   16   18    7    179.974
   8   16   18    7      0.026
  16   18    7    4      0.026
  15   19   12    6    179.974
  15   19   12   13      0.026
   4    3    5    2      0.026
   4    3    5   14    179.974
   8    3    5    2    179.974
   8    3    5   14      0.026
   9   11   15   19      0.026
  20   11   15   19    179.974
  18   16    8    3      0.026
  21   16    8    3    179.974


CHIRAL ATOMS
  21   16    8    3    179.974