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3-Amino-5-bromo-1-cyclopentyl-1,3-dihydro-indol-2-one 1HCl salt
3-Amino-5-bromo-1-cyclopentyl-1,3-dihydro-indol-2-one 1HCl salt ID: B204156
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C1(=O)N(c2c(C1N)cc(cc2)Br)C1CCCC1	
FORMULA: C13H15BrN2O
MASS: 295.1750
EXACT MASS: 294.0367751
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.4442     0.0000 
   C   3    0.7182     0.4428     0.0000 
   C   4    0.7182     0.7159     0.4416     0.0000 
   C   5    0.4442     0.7166     0.7159     0.4428     0.0000 
   C   6    1.1561     0.8089     0.4445     0.7689     1.1372     0.0000 
   O   7    0.5583     0.8956     1.2612     1.2612     0.8956     1.6850 
   C   8    1.1545     1.1343     0.7654     0.4424     0.8085     0.8875 
   C   9    0.7892     0.4428     0.7897     1.1453     1.1458     0.9990 
   N  10    0.8327     1.1792     1.1609     0.7915     0.4692     1.5529 
   C  11    1.4667     1.3212     0.8847     0.7666     1.1954     0.7689 
   C  12    1.4667     1.1954     0.7666     0.8847     1.3212     0.4445 
  Br  13    2.0401     1.9053     1.4665     1.3268     1.7312     1.2819 
   C  14    1.1917     0.7874     0.9823     1.4047     1.5021     1.0049 
   C  15    0.9320     0.7792     1.1985     1.4863     1.3643     1.4524 
   C  16    1.3349     1.1041     1.4711     1.8189     1.7539     1.6272 
   C  17    1.4598     1.1173     1.3827     1.7888     1.8271     1.4231 

              O   7      C   8      C   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    1.6840     0.0000 
   C   9    1.0364     1.5419     0.0000 
   N  10    1.0893     0.9789     1.5963     0.0000 
   C  11    2.0204     0.4424     1.6600     1.4187     0.0000 
   C  12    2.0204     0.7654     1.4379     1.6535     0.4416     0.0000 
  Br  13    2.5880     0.9250     2.2305     1.8672     0.5850     0.8558 
   C  14    1.4538     1.7415     0.4223     1.9666     1.7563     1.4410 
   C  15    0.9067     1.9128     0.4560     1.7594     2.0824     1.8878 
   C  16    1.3174     2.2235     0.6824     2.1671     2.3315     2.0716 
   C  17    1.5866     2.1471     0.6816     2.2770     2.1755     1.8561 

             Br  13      C  14      C  15      C  16      C  17
              -------------------------------------------------------
  Br  13    0.0000 
   C  14    2.2868     0.0000 
   C  15    2.6611     0.7142     0.0000 
   C  16    2.8925     0.6802     0.4208     0.0000 
   C  17    2.7047     0.4194     0.7003     0.4202     0.0000 



ATOMIC CHARGES
   C   1    0.2510078874
   N   2   -0.2590915006
   C   3    0.0516432722
   C   4    0.0180001796
   C   5    0.1915196596
   C   6    0.0151421970
   O   7   -0.2726101543
   C   8    0.0055317985
   C   9    0.0798094937
   N  10   -0.1181847381
   C  11    0.0343909306
   C  12    0.0079559299
  Br  13   -0.0490072790
   C  14    0.0201792625
   C  15    0.0201792625
   C  16    0.0017668993
   C  17    0.0017668993


BOND ANGLES
   2    1    5  Nam   C2   C3    107.545
   2    1    7  Nam   C2   O2    126.227
   5    1    7   C3   C2   O2    126.227
   1    2    3   C2  Nam  Car    108.136
   1    2    9   C2  Nam   C3    125.681
   3    2    9  Car  Nam   C3    126.182
   2    3    6  Nam  Car  Car    131.496
   2    3    4  Nam  Car  Car    108.091
   4    3    6  Car  Car  Car    120.413
   5    4    8   C3  Car  Car    131.953
   3    4    5  Car  Car   C3    108.091
   3    4    8  Car  Car  Car    119.955
   1    5    4   C2   C3  Car    108.136
   4    5   10  Car   C3   N3    120.398
   1    5   10   C2   C3   N3    131.466
   3    6   12  Car  Car  Car    119.173
   4    8   11  Car  Car  Car    120.089
   2    9   14  Nam   C3   C3    131.038
   2    9   15  Nam   C3   C3    120.219
  14    9   15   C3   C3   C3    108.743
   8   11   13  Car  Car   Br    127.860
   8   11   12  Car  Car  Car    119.955
  12   11   13  Car  Car   Br    112.185
   6   12   11  Car  Car  Car    120.413
   9   14   17   C3   C3   C3    108.152
   9   15   16   C3   C3   C3    102.128
  15   16   17   C3   C3   C3    112.751
  14   17   16   C3   C3   C3    108.227


TORSION ANGLES
   3    2    1    5      0.026
   3    2    1    7    179.974
   9    2    1    5    179.974
   9    2    1    7      0.026
   6    3    2    1    179.974
   6    3    2    9      0.026
   4    3    2    1      0.026
   4    3    2    9    179.974
   8    4    5    1    179.974
   8    4    5   10      0.026
   3    4    5    1      0.026
   3    4    5   10    179.974
   4    5    1    2      0.026
   4    5    1    7    179.974
  10    5    1    2    179.974
  10    5    1    7      0.026
  12    6    3    2    179.974
  12    6    3    4      0.026
  11    8    4    5    179.974
  11    8    4    3      0.026
  14    9    2    1    179.974
  14    9    2    3      0.026
  15    9    2    1      0.026
  15    9    2    3    179.974
  13   11    8    4    179.974
  12   11    8    4      0.026
  11   12    6    3      0.026
  17   14    9    2    179.974
  17   14    9   15      0.026
  16   15    9    2    179.974
  16   15    9   14      0.026
  17   16   15    9      0.026
  16   17   14    9      0.026
   5    4    3    2      0.026
   5    4    3    6    179.974
   8    4    3    2    179.974
   8    4    3    6      0.026
  15   16   17   14      0.026
   6   12   11    8      0.026
   6   12   11   13    179.974


CHIRAL ATOMS
   6   12   11   13    179.974