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5-(methoxycarbonyl)-1-(4-fluorobenzyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylic acid
5-(methoxycarbonyl)-1-(4-fluorobenzyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylic acid
ID: BP-11753
Supplier:BroadPharm

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SMILES:c1(c2c(n(c1)Cc1ccc(F)cc1)cnc(c2)C(=O)OC)C(=O)O	
FORMULA: C17H13FN2O4
MASS: 328.2945
EXACT MASS: 328.0859351
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.9708     0.0000 
   C   3    0.6008     0.9692     0.0000 
   C   4    0.6026     0.5992     0.9724     0.0000 
   C   5    0.9726     0.5995     0.6000     0.9724     0.0000 
   C   6    0.5969     1.5489     1.0695     1.0673     1.5521     0.0000 
   C   7    1.0933     1.5350     0.5975     1.5616     1.0378     1.3535 
   N   8    1.7907     1.6187     1.1985     1.9853     1.0375     2.2492 
   C   9    1.6192     1.7889     1.0375     1.9853     1.1985     1.9477 
   C  10    1.5380     1.0937     1.0378     1.5616     0.5975     2.0885 
   C  11    2.1280     2.3852     1.5829     2.5508     1.7960     2.3567 
   C  12    1.5489     0.5969     1.5484     1.0632     1.0665     2.1042 
   O  13    1.0346     1.9947     1.2523     1.6035     1.8353     0.5989 
   O  14    2.2413     2.7109     1.7960     2.7543     2.1600     2.3171 
   C  15    1.9947     1.0346     1.8312     1.5996     1.2483     2.5812 
   O  16    1.0357     1.8325     1.6040     1.2506     1.9970     0.5965 
   C  17    3.0495     2.1586     2.7242     2.7531     2.1346     3.6463 
   O  18    2.6524     2.7593     2.0750     3.0150     2.1600     2.9320 
   F  19    3.6104     2.7440     3.2455     3.3412     2.6708     4.2055 
   C  20    2.0232     1.1948     1.6864     1.7920     1.0951     2.6184 
   C  21    2.5544     1.5837     2.4279     2.1020     1.8479     3.1284 
   C  22    3.0305     2.0741     2.8161     2.6318     2.2170     3.6196 
   C  23    2.5979     1.7939     2.2082     2.3908     1.6420     3.1886 
   C  24    3.1645     3.3429     2.6090     3.5675     2.7435     3.3807 

              C   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    1.0398     0.0000 
   C   9    0.6010     0.6000     0.0000 
   C  10    1.2000     0.6010     1.0398     0.0000 
   C  11    1.0375     1.0378     0.5975     1.5863     0.0000 
   C  12    2.0852     1.9461     2.2466     1.3521     2.8408     0.0000 
   O  13    1.2552     2.2778     1.8407     2.2750     2.1137     2.5812 
   O  14    1.1985     1.5865     1.0378     2.0776     0.6000     3.2265 
   C  15    2.2711     1.8380     2.2745     1.2522     2.8373     0.5989 
   O  16    1.9465     2.8015     2.5364     2.5727     2.9532     2.3043 
   C  17    2.9883     2.1697     2.7518     1.7889     3.1865     1.7997 
   O  18    1.5869     1.1985     1.0375     1.7995     0.6010     3.1385 
   F  19    3.4490     2.5405     3.1392     2.2574     3.5056     2.3987 
   C  20    1.9917     1.3416     1.8560     0.8227     2.3748     1.0383 
   C  21    2.8690     2.3696     2.8451     1.8086     3.3917     1.0395 
   C  22    3.1814     2.5071     3.0497     2.0226     3.5445     1.5872 
   C  23    2.4193     1.5707     2.1557     1.2219     2.5877     1.5852 
   C  24    2.0750     1.7960     1.5829     2.3970     1.0375     3.7343 

              O  13      O  14      C  15      O  16      C  17      O  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    1.9359     0.0000 
   C  15    2.9958     3.3053     0.0000 
   O  16    1.0343     2.8959     2.8500     0.0000 
   C  17    3.9698     3.7548     1.2008     3.9895     0.0000 
   O  18    2.7131     1.0398     3.0242     3.5279     3.1427     0.0000 
   F  19    4.4975     4.0950     1.7997     4.5700     0.5989     3.3657 
   C  20    2.9303     2.8922     0.6007     2.9950     1.0395     2.4897 
   C  21    3.5714     3.8812     0.5996     3.3430     1.0383     3.5282 
   C  22    4.0183     4.0815     1.0395     3.8818     0.6007     3.5810 
   C  23    3.4606     3.1553     1.0383     3.5860     0.5995     2.5633 
   C  24    3.0842     1.1985     3.6187     3.9757     3.6783     0.5975 

              F  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   F  19    0.0000 
   C  20    1.5872     0.0000 
   C  21    1.5852     1.0385     0.0000 
   C  22    1.0383     1.2004     0.5989     0.0000 
   C  23    1.0394     0.5990     1.1972     1.0384     0.0000 
   C  24    3.8517     3.0766     4.1145     4.1423     3.1132     0.0000 




ATOMIC CHARGES
   C   1    0.0984114070
   N   2   -0.3204207077
   C   3    0.0268847136
   C   4    0.0828102005
   C   5    0.0798283585
   C   6    0.3892458083
   C   7    0.0274403860
   N   8   -0.2357861748
   C   9    0.1567683814
   C  10    0.1161763097
   C  11    0.3592496726
   C  12    0.1328096632
   O  13   -0.2404965225
   O  14   -0.2431849799
   C  15    0.0005185638
   O  16   -0.2404965225
   C  17    0.1401254106
   O  18   -0.4402886214
   F  19   -0.2041720932
   C  20   -0.0000876727
   C  21   -0.0000876727
   C  22    0.0293753963
   C  23    0.0293753963
   C  24    0.2560012994


BOND ANGLES
   3    1    4  Car  Car  Car    107.816
   3    1    6  Car  Car  Cac    126.492
   4    1    6  Car  Car  Cac    125.692
   4    2   12  Car  Nar   C3    125.456
   4    2    5  Car  Nar  Car    108.434
   5    2   12  Car  Nar   C3    126.111
   1    3    5  Car  Car  Car    108.185
   1    3    7  Car  Car  Car    131.676
   5    3    7  Car  Car  Car    120.140
   1    4    2  Car  Car  Nar    107.762
   3    5   10  Car  Car  Car    120.140
   2    5    3  Nar  Car  Car    107.803
   2    5   10  Nar  Car  Car    132.057
   1    6   13  Car  Cac O.co2    119.792
   1    6   16  Car  Cac O.co2    120.403
  13    6   16 O.co2  Cac O.co2    119.805
   3    7    9  Car  Car  Car    119.917
   9    8   10  Car  Nar  Car    119.944
   7    9    8  Car  Car  Nar    119.944
   8    9   11  Nar  Car   C2    120.140
   7    9   11  Car  Car   C2    119.917
   5   10    8  Car  Car  Nar    119.917
   9   11   14  Car   C2   O2    120.140
   9   11   18  Car   C2   O3    119.917
  14   11   18   O2   C2   O3    119.944
   2   12   15  Nar   C3  Car    119.792
  12   15   20   C3  Car  Car    119.889
  12   15   21   C3  Car  Car    120.299
  20   15   21  Car  Car  Car    119.812
  19   17   23    F  Car  Car    120.296
  22   17   23  Car  Car  Car    119.815
  19   17   22    F  Car  Car    119.889
  11   18   24   C2   O3   C3    119.917
  15   20   23  Car  Car  Car    119.883
  15   21   22  Car  Car  Car    120.299
  17   22   21  Car  Car  Car    119.889
  17   23   20  Car  Car  Car    120.303


TORSION ANGLES
  12    2    4    1    179.974
   5    2    4    1      0.026
   5    3    1    4      0.026
   5    3    1    6    179.974
   7    3    1    4    179.974
   7    3    1    6      0.026
   2    4    1    3      0.026
   2    4    1    6    179.974
  10    5    3    1    179.974
  10    5    3    7      0.026
   2    5    3    1      0.026
   2    5    3    7    179.974
  13    6    1    3      0.026
  13    6    1    4    179.974
  16    6    1    3    179.974
  16    6    1    4      0.026
   9    7    3    1    179.974
   9    7    3    5      0.026
  10    8    9    7      0.026
  10    8    9   11    179.974
   8    9    7    3      0.026
  11    9    7    3    179.974
   8   10    5    3      0.026
   8   10    5    2    179.974
  14   11    9    8    179.974
  14   11    9    7      0.026
  18   11    9    8      0.026
  18   11    9    7    179.974
  15   12    2    4    179.974
  15   12    2    5      0.026
  20   15   12    2      0.026
  21   15   12    2    179.974
  19   17   23   20    179.974
  22   17   23   20      0.026
  24   18   11    9    179.974
  24   18   11   14      0.026
  23   20   15   12    179.974
  23   20   15   21      0.026
  22   21   15   12    179.974
  22   21   15   20      0.026
  17   22   21   15      0.026
  17   23   20   15      0.026
   3    5    2    4      0.026
   3    5    2   12    179.974
  10    5    2    4    179.974
  10    5    2   12      0.026
   9    8   10    5      0.026
  23   17   22   21      0.026
  19   17   22   21    179.974