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3-Amino-1-benzyl-5-bromo-1,3-dihydro-indol-2-one 1HCl salt
3-Amino-1-benzyl-5-bromo-1,3-dihydro-indol-2-one 1HCl salt ID: B204157
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:N1(C(=O)C(c2c1ccc(c2)Br)N)Cc1ccccc1	
FORMULA: C15H13BrN2O
MASS: 317.1805
EXACT MASS: 316.0211250
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    0.7160     0.7182     0.0000 
   C   4    0.4415     0.7195     0.4458     0.0000 
   C   5    0.7167     0.4442     0.4428     0.7193     0.0000 
   C   6    0.4427     0.7892     1.1453     0.7867     1.1458     0.0000 
   C   7    0.8089     1.1561     0.7690     0.4424     1.1373     0.9989 
   C   8    1.1343     1.1545     0.4423     0.7689     0.8085     1.5418 
   O   9    0.8956     0.5583     1.2612     1.2619     0.8956     1.0364 
   N  10    1.2139     0.8782     0.7942     1.1807     0.4992     1.6352 
   C  11    1.3194     1.4661     0.7666     0.8847     1.1959     1.6575 
   C  12    1.1950     1.4674     0.8868     0.7666     1.3230     1.4362 
   C  13    0.7501     0.9028     1.4566     1.1687     1.3346     0.4349 
  Br  14    1.9752     2.0940     1.3775     1.5411     1.7712     2.3093 
   C  15    1.1310     1.3230     1.8467     1.5158     1.7524     0.7303 
   C  16    0.8646     0.7932     1.4763     1.3047     1.2320     0.7484 
   C  17    1.2862     1.1757     1.8802     1.7262     1.5969     1.1314 
   C  18    1.4788     1.5825     2.1833     1.8911     2.0258     1.1199 
   C  19    1.5393     1.5219     2.1960     1.9775     1.9593     1.2739 

              C   7      C   8      O   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8875     0.0000 
   O   9    1.6851     1.6839     0.0000 
   N  10    1.5601     0.9561     1.1449     0.0000 
   C  11    0.7654     0.4445     2.0199     1.3994     0.0000 
   C  12    0.4424     0.7689     2.0209     1.6482     0.4416     0.0000 
   C  13    1.4291     1.8834     0.8872     1.7783     2.0529     1.8621 
  Br  14    1.3701     0.9627     2.6378     1.8488     0.6564     0.9517 
   C  15    1.7019     2.2609     1.2562     2.1986     2.3870     2.1442 
   C  16    1.6525     1.9186     0.5381     1.5990     2.1686     2.0572 
   C  17    2.0703     2.3220     0.7629     1.9047     2.5865     2.4783 
   C  18    2.1101     2.6121     1.3681     2.4301     2.7723     2.5511 
   C  19    2.2669     2.6371     1.1712     2.3017     2.8587     2.6964 

              C  13     Br  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
  Br  14    2.7089     0.0000 
   C  15    0.4203     3.0370     0.0000 
   C  16    0.4191     2.8195     0.7281     0.0000 
   C  17    0.7274     3.2353     0.8409     0.4217     0.0000 
   C  18    0.7288     3.4266     0.4217     0.8420     0.7281     0.0000 
   C  19    0.8393     3.5144     0.7274     0.7288     0.4203     0.4191 

              C  19
              -----------
   C  19    0.0000 



ATOMIC CHARGES
   N   1   -0.2531552490
   C   2    0.2513260285
   C   3    0.0180117307
   C   4    0.0520462721
   C   5    0.1915296537
   C   6    0.1247588927
   C   7    0.0151537600
   C   8    0.0055319350
   O   9   -0.2726003837
   N  10   -0.1181846091
   C  11    0.0343909316
   C  12    0.0079560665
   C  13   -0.0019981515
  Br  14   -0.0490072790
   C  15   -0.0026016076
   C  16   -0.0026016076
   C  17   -0.0002688548
   C  18   -0.0002688548
   C  19   -0.0000186735


BOND ANGLES
   2    1    4   C2  Nam  Car    108.634
   2    1    6   C2  Nam   C3    125.685
   4    1    6  Car  Nam   C3    125.681
   1    2    5  Nam   C2   C3    107.553
   1    2    9  Nam   C2   O2    126.220
   5    2    9   C3   C2   O2    126.227
   4    3    8  Car  Car  Car    119.944
   4    3    5  Car  Car   C3    108.091
   5    3    8   C3  Car  Car    131.965
   1    4    3  Nam  Car  Car    107.585
   3    4    7  Car  Car  Car    119.955
   1    4    7  Nam  Car  Car    132.459
   2    5   10   C2   C3   N3    137.066
   2    5    3   C2   C3  Car    108.136
   3    5   10  Car   C3   N3    114.798
   1    6   13  Nam   C3  Car    117.464
   4    7   12  Car  Car  Car    120.089
   3    8   11  Car  Car  Car    119.643
  12   11   14  Car  Car   Br    118.845
   8   11   12  Car  Car  Car    120.413
   8   11   14  Car  Car   Br    120.742
   7   12   11  Car  Car  Car    119.955
   6   13   15   C3  Car  Car    117.270
   6   13   16   C3  Car  Car    122.410
  15   13   16  Car  Car  Car    120.321
  13   15   18  Car  Car  Car    119.877
  13   16   17  Car  Car  Car    119.803
  16   17   19  Car  Car  Car    119.877
  15   18   19  Car  Car  Car    119.803
  17   19   18  Car  Car  Car    120.321


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


CHIRAL ATOMS
  17   19   18   15      0.026