NP-MRD: Showing NP-Card for [6-bromo-1-(methoxycarbonyl)indol-3-yl](6-bromo-1h-indol-3-yl)ethoxymethanesulfonic acid (NP0324472)

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Record Information

Version

2.0

Created at

2022-09-12 04:34:23 UTC

Updated at

2022-09-12 04:34:23 UTC

NP-MRD ID

NP0324472

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[6-bromo-1-(methoxycarbonyl)indol-3-yl](6-bromo-1h-indol-3-yl)ethoxymethanesulfonic acid

Description

[6-Bromo-1-(methoxycarbonyl)-1H-indol-3-yl](6-bromo-1H-indol-3-yl)ethoxymethanesulfonic acid belongs to the class of organic compounds known as indolecarboxylic acids. Indolecarboxylic acids are compounds containing a carboxylic acid group linked to an indole. [6-Bromo-1-(methoxycarbonyl)-1H-indol-3-yl](6-bromo-1H-indol-3-yl)ethoxymethanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241507342D          

 32 35  0  0  0  0            999 V2000
   -0.8570   -0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -1.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -2.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -4.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -4.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847   -4.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992   -4.4271    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847   -3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -2.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -2.4049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -2.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135   -3.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
  8 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 15 28  1  0  0  0  0
 22 28  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   -3.1454   -2.7337    2.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -1.3053    1.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096   -0.9188    1.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096   -1.1460    0.3894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5554   -0.7830   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -1.6127   -1.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141   -0.8597   -2.9278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676    0.4217   -2.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314    1.5724   -3.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841    2.7982   -2.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250    4.3906   -3.3429 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391    2.8373   -1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700    1.7256   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232    0.4989   -1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879   -0.3450    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    0.3355   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106    0.8623   -0.4137 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388    1.6327   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922    1.9096   -2.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705    2.1124   -0.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9756    2.8777   -1.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    0.5165    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560    0.7679    1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    0.3035    2.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    0.6589    4.1286 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4625   -0.4288    3.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761   -0.6918    2.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -0.2346    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -2.8443    0.2736 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.5953   -2.9497   -0.9492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -3.8155   -0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906   -3.3333    1.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447   -3.3628    2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045   -3.1779    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349   -2.7540    2.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -0.7948    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -0.8757    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   -2.6987   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618   -1.1886   -3.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698    1.5662   -4.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    3.8237   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540    1.7834    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636    0.4889   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747    2.1608   -2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632    3.5559   -2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823    3.3848   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061    1.3435    1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030   -0.7872    4.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -1.2404    3.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -3.4467    2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
  4 29  1  0
 29 32  1  0
 29 30  2  0
 29 31  2  0
 14  5  1  0
 28 15  1  0
 14  8  1  0
 28 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  6 38  1  0
  7 39  1  0
  9 40  1  0
 12 41  1  0
 13 42  1  0
 16 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 26 48  1  0
 27 49  1  0
 32 50  1  0
M  END


  Mrv1533004241507342D          

 32 35  0  0  0  0            999 V2000
   -0.8570   -0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -1.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -2.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -4.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -4.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847   -4.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992   -4.4271    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847   -3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -2.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -2.4049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -2.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135   -3.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
  8 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 15 28  1  0  0  0  0
 22 28  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324472

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(C1=CNC2=CC(Br)=CC=C12)(C1=CN(C(=O)OC)C2=CC(Br)=CC=C12)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18Br2N2O6S/c1-3-31-21(32(27,28)29,16-10-24-18-8-12(22)4-6-14(16)18)17-11-25(20(26)30-2)19-9-13(23)5-7-15(17)19/h4-11,24H,3H2,1-2H3,(H,27,28,29)

> <INCHI_KEY>
DSVAMVQGWUJBQM-UHFFFAOYSA-N

> <FORMULA>
C21H18Br2N2O6S

> <MOLECULAR_WEIGHT>
586.25

> <EXACT_MASS>
583.925233

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
49.8181200881623

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-bromo-1-(methoxycarbonyl)-1H-indol-3-yl](6-bromo-1H-indol-3-yl)ethoxymethanesulfonic acid

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
5.489287287333333

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.265543332472038

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5403458614006231

> <JCHEM_PKA_STRONGEST_BASIC>
-4.351735767335828

> <JCHEM_POLAR_SURFACE_AREA>
110.61999999999999

> <JCHEM_REFRACTIVITY>
125.07790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-bromo-1-(methoxycarbonyl)indol-3-yl](6-bromo-1H-indol-3-yl)ethoxymethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -1.600  -1.555   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.135  -2.031   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.185  -3.537   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.174  -5.478   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.079  -6.724   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.174  -7.970   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.291  -7.494   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.624  -8.264   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.958  -7.494   0.000  0.00  0.00           C+0
HETATM   11 Br   UNK     0      -4.292  -8.264   0.000  0.00  0.00          Br+0
HETATM   12  C   UNK     0      -2.958  -5.954   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.624  -5.184   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.291  -5.954   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.143   1.728   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.680   2.552   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.204   4.017   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   25 Br   UNK     0       7.591   0.237   0.000  0.00  0.00          Br+0
HETATM   26  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   29  S   UNK     0       3.114  -4.489   0.000  0.00  0.00           S+0
HETATM   30  O   UNK     0       4.579  -4.965   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.638  -5.954   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.590  -3.025   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   15   29                                             
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    5    8                                                  
CONECT   15    4   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   17   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   15   22                                                  
CONECT   29    4   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Value	Source
[6-Bromo-1-(methoxycarbonyl)-1H-indol-3-yl](6-bromo-1H-indol-3-yl)ethoxymethanesulfonate	Generator
[6-Bromo-1-(methoxycarbonyl)-1H-indol-3-yl](6-bromo-1H-indol-3-yl)ethoxymethanesulphonate	Generator
[6-Bromo-1-(methoxycarbonyl)-1H-indol-3-yl](6-bromo-1H-indol-3-yl)ethoxymethanesulphonic acid	Generator
Echinosulfonate a	Generator
Echinosulphonate a	Generator
Echinosulphonic acid a	Generator

Chemical Formula

C₂₁H₁₈Br₂N₂O₆S

Average Mass

586.2500 Da

Monoisotopic Mass

583.92523 Da

IUPAC Name

[6-bromo-1-(methoxycarbonyl)-1H-indol-3-yl](6-bromo-1H-indol-3-yl)ethoxymethanesulfonic acid

Traditional Name

[6-bromo-1-(methoxycarbonyl)indol-3-yl](6-bromo-1H-indol-3-yl)ethoxymethanesulfonic acid

CAS Registry Number

Not Available

SMILES

CCOC(C1=CNC2=CC(Br)=CC=C12)(C1=CN(C(=O)OC)C2=CC(Br)=CC=C12)S(O)(=O)=O

InChI Identifier

InChI=1S/C21H18Br2N2O6S/c1-3-31-21(32(27,28)29,16-10-24-18-8-12(22)4-6-14(16)18)17-11-25(20(26)30-2)19-9-13(23)5-7-15(17)19/h4-11,24H,3H2,1-2H3,(H,27,28,29)

InChI Key

DSVAMVQGWUJBQM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolecarboxylic acids. Indolecarboxylic acids are compounds containing a carboxylic acid group linked to an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolecarboxylic acids and derivatives

Direct Parent

Indolecarboxylic acids

Alternative Parents

Substituents

Indolecarboxylic acid
3-alkylindole
Indole
Pyrrole-1-carboxylic acid or derivatives
Aryl bromide
Aryl halide
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Azacycle
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organohalogen compound
Organobromide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.59	ALOGPS
logP	5.49	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.62 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	125.08 m³·mol⁻¹	ChemAxon
Polarizability	49.82 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10627166

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [6-bromo-1-(methoxycarbonyl)indol-3-yl](6-bromo-1h-indol-3-yl)ethoxymethanesulfonic acid (NP0324472)

MOL for NP0324472 ([6-bromo-1-(methoxycarbonyl)indol-3-yl](6-bromo-1h-indol-3-yl)ethoxymethanesulfonic acid)

3D MOL for NP0324472 ([6-bromo-1-(methoxycarbonyl)indol-3-yl](6-bromo-1h-indol-3-yl)ethoxymethanesulfonic acid)

3D SDF for NP0324472 ([6-bromo-1-(methoxycarbonyl)indol-3-yl](6-bromo-1h-indol-3-yl)ethoxymethanesulfonic acid)

3D-SDF for NP0324472 ([6-bromo-1-(methoxycarbonyl)indol-3-yl](6-bromo-1h-indol-3-yl)ethoxymethanesulfonic acid)

PDB for NP0324472 ([6-bromo-1-(methoxycarbonyl)indol-3-yl](6-bromo-1h-indol-3-yl)ethoxymethanesulfonic acid)

3D PDB for NP0324472 ([6-bromo-1-(methoxycarbonyl)indol-3-yl](6-bromo-1h-indol-3-yl)ethoxymethanesulfonic acid)

SMILES for NP0324472 ([6-bromo-1-(methoxycarbonyl)indol-3-yl](6-bromo-1h-indol-3-yl)ethoxymethanesulfonic acid)

INCHI for NP0324472 ([6-bromo-1-(methoxycarbonyl)indol-3-yl](6-bromo-1h-indol-3-yl)ethoxymethanesulfonic acid)

Structure for NP0324472 ([6-bromo-1-(methoxycarbonyl)indol-3-yl](6-bromo-1h-indol-3-yl)ethoxymethanesulfonic acid)

3D Structure for NP0324472 ([6-bromo-1-(methoxycarbonyl)indol-3-yl](6-bromo-1h-indol-3-yl)ethoxymethanesulfonic acid)