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Ethyl 5,6-dimethoxyindole-2-carboxylate
Ethyl 5,6-dimethoxyindole-2-carboxylate
ID: BP-11273
CAS:16382-18-6
Supplier:BroadPharm

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SMILES:c1([nH]c2c(c1)cc(c(c2)OC)OC)C(=O)OCC	
FORMULA: C13H15NO4
MASS: 249.2625
EXACT MASS: 249.1001080
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.2468     0.0000 
   C   3    2.0239     1.2518     0.0000 
   C   4    1.2502     2.0208     2.0252     0.0000 
   C   5    2.0239     2.0218     1.2500     1.2531     0.0000 
   C   6    1.2500     2.2249     3.2359     2.2268     3.2359     0.0000 
   C   7    3.2577     2.2878     1.2507     3.2085     2.1654     4.4380 
   C   8    4.1350     3.3760     2.1625     3.7326     2.4978     5.3740 
   C   9    3.2577     3.2055     2.1654     2.2874     1.2507     4.4380 
   C  10    4.1350     3.7307     2.4978     3.3765     2.1625     5.3740 
   O  11    2.1634     3.3408     4.1646     2.6092     3.8270     1.2471 
   O  12    2.1654     2.6094     3.8275     3.3460     4.1663     1.2507 
   O  13    5.3197     4.4441     3.3054     4.9810     3.7484     6.5413 
   O  14    5.3197     4.9791     3.7484     4.4439     3.3054     6.5413 
   C  15    3.3074     3.8590     5.0708     4.3908     5.3311     2.1654 
   C  16    6.2894     5.7614     4.5100     5.5386     4.3333     7.5343 
   C  17    6.2894     5.5383     4.3333     5.7626     4.5100     7.5343 
   C  18    4.3288     4.6295     5.8796     5.4937     6.3226     3.3055 

              C   7      C   8      C   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.2471     0.0000 
   C   9    2.5000     2.1634     0.0000 
   C  10    2.1634     1.2500     1.2471     0.0000 
   O  11    5.4103     6.2013     4.8863     5.9798     0.0000 
   O  12    4.8861     5.9801     5.4121     6.2024     2.1625     0.0000 
   O  13    2.1625     1.2507     3.3055     2.1654     7.4208     7.0478 
   O  14    3.3055     2.1654     2.1625     1.2507     7.0479     7.4221 
   C  15    6.1356     7.2270     6.5621     7.4120     2.4978     1.2500 
   C  16    3.7521     2.5050     3.3096     2.1708     8.1460     8.3108 
   C  17    3.3096     2.1708     3.7521     2.5050     8.3099     8.1462 
   C  18    6.8196     7.9869     7.5710     8.3184     3.7449     2.1634 

              O  13      O  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    2.5000     0.0000 
   C  15    8.2975     8.6177     0.0000 
   C  16    2.1676     1.2543     9.5375     0.0000 
   C  17    1.2543     2.1676     9.3945     1.2500     0.0000 
   C  18    8.9673     9.5512     1.2471    10.3892    10.1257     0.0000 




ATOMIC CHARGES
   C   1    0.1566563857
   N   2   -0.2387148779
   C   3    0.0847665397
   C   4    0.0272955728
   C   5    0.0225801767
   C   6    0.3591317128
   C   7    0.0591205319
   C   8    0.1738878776
   C   9    0.0415937846
   C  10    0.1724846281
   O  11   -0.2431866312
   O  12   -0.4443941000
   O  13   -0.4683202507
   O  14   -0.4683700590
   C  15    0.2089438267
   C  16    0.2526206219
   C  17    0.2526215785
   C  18    0.0512826816


BOND ANGLES
   2    1    4  Nar  Car  Car    108.059
   2    1    6  Nar  Car   C2    126.027
   4    1    6  Car  Car   C2    125.914
   1    2    3  Car  Nar  Car    108.197
   2    3    7  Nar  Car  Car    132.188
   2    3    5  Nar  Car  Car    107.830
   5    3    7  Car  Car  Car    119.982
   1    4    5  Car  Car  Car    107.901
   4    5    9  Car  Car  Car    132.005
   3    5    4  Car  Car  Car    108.013
   3    5    9  Car  Car  Car    119.982
   1    6   11  Car   C2   O2    120.077
   1    6   12  Car   C2   O3    119.982
  11    6   12   O2   C2   O3    119.941
   3    7    8  Car  Car  Car    119.941
   7    8   13  Car  Car   O3    119.941
   7    8   10  Car  Car  Car    120.077
  10    8   13  Car  Car   O3    119.982
   5    9   10  Car  Car  Car    119.941
   9   10   14  Car  Car   O3    119.941
   8   10    9  Car  Car  Car    120.077
   8   10   14  Car  Car   O3    119.982
   6   12   15   C2   O3   C3    119.982
   8   13   17  Car   O3   C3    120.131
  10   14   16  Car   O3   C3    120.131
  12   15   18   O3   C3   C3    120.077


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