NP-MRD: Showing NP-Card for (s)-[6-bromo-1-(methoxycarbonyl)indol-3-yl](6-bromo-1h-indol-3-yl)methoxymethanesulfonic acid (NP0315509)

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Record Information

Version

2.0

Created at

2022-09-11 14:10:29 UTC

Updated at

2022-09-11 14:10:29 UTC

NP-MRD ID

NP0315509

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(S)-[6-bromo-1-(methoxycarbonyl)-1H-indol-3-yl](6-bromo-1H-indol-3-yl)methoxymethanesulfonic 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. Based on a literature review very few articles have been published on (S)-[6-bromo-1-(methoxycarbonyl)-1H-indol-3-yl](6-bromo-1H-indol-3-yl)methoxymethanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112216102D          

 31 34  0  0  1  0            999 V2000
    4.1677   -2.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227   -2.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706   -1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -1.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256   -0.7305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256    0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    1.3890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6552    1.6439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683    1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    2.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311    2.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311    3.2536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512    4.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7717    4.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073    5.1021    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2567    3.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211    2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006    2.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860    1.1341    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    0.8791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311    1.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409    0.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102    0.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247    0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3391    0.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3391   -0.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536   -0.8881    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6247   -0.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102   -0.4756    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 20  1  0  0  0  0
 14 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
  5 31  1  0  0  0  0
M  END

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   -2.4265    3.6882    2.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852    2.5995    2.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    1.7146    1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802    1.8667    1.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617    0.6087    0.5844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673    0.3645    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872   -0.7449   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -1.3277   -0.5411 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6766   -2.6907   -0.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503   -2.7667    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902   -0.7390    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004   -1.4837    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8809   -0.6802    1.2685 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    0.5584    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    1.6930    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148    2.8549    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580    4.4429    0.6569 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7390    2.8782   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180    1.7340   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    0.5486    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -1.3650   -2.2619 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.3288    0.0249   -2.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237   -2.0344   -2.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -2.2250   -3.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186   -1.1654   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792   -2.2309   -1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   -2.3871   -1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4649   -1.5160   -1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3390   -1.7705   -1.5226 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268   -0.4709   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850   -0.3140   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445    4.0511    2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    3.4220    3.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468    4.5581    2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    0.9197    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -3.8482    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061   -2.3645    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   -2.2339    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908   -2.5633    1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7041   -0.9975    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082    1.6629    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.8357   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113    1.7516   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326   -1.8894   -4.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818   -2.9585   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8725   -3.2187   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546    0.2082   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
  8 21  1  0
 21 24  1  0
 21 22  2  0
 21 23  2  0
 31  5  1  0
 20 11  1  0
 31 25  1  0
 20 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  6 35  1  0
 26 45  1  0
 27 46  1  0
 30 47  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 18 42  1  0
 19 43  1  0
 24 44  1  0
M  END


  Mrv1652309112216102D          

 31 34  0  0  1  0            999 V2000
    4.1677   -2.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227   -2.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706   -1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -1.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256   -0.7305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256    0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    1.3890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6552    1.6439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683    1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    2.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311    2.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311    3.2536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512    4.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7717    4.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073    5.1021    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2567    3.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211    2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006    2.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860    1.1341    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    0.8791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311    1.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409    0.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102    0.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247    0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3391    0.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3391   -0.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536   -0.8881    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6247   -0.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102   -0.4756    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 20  1  0  0  0  0
 14 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
  5 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0315509

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)N1C=C(C2=CC=C(Br)C=C12)[C@](OC)(C1=CNC2=CC(Br)=CC=C12)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H16Br2N2O6S/c1-29-19(25)24-10-16(14-6-4-12(22)8-18(14)24)20(30-2,31(26,27)28)15-9-23-17-7-11(21)3-5-13(15)17/h3-10,23H,1-2H3,(H,26,27,28)/t20-/m0/s1

> <INCHI_KEY>
OODYBCNKASMAJO-FQEVSTJZSA-N

> <FORMULA>
C20H16Br2N2O6S

> <MOLECULAR_WEIGHT>
572.22

> <EXACT_MASS>
569.909583

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
48.424497095402344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
5.132479332666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.2657062368032

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5893852894937996

> <JCHEM_PKA_STRONGEST_BASIC>
-4.331249906265772

> <JCHEM_POLAR_SURFACE_AREA>
110.61999999999999

> <JCHEM_REFRACTIVITY>
120.3293

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       7.780  -5.437   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.256  -3.973   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.225  -2.828   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.719  -3.148   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       7.701  -1.364   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.796  -0.118   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.701   1.128   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.225   2.593   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.690   3.069   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.834   2.038   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.749   4.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.285   4.533   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       5.285   6.073   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.749   6.549   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.376   7.956   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.907   8.117   0.000  0.00  0.00           C+0
HETATM   17 Br   UNK     0       9.534   9.524   0.000  0.00  0.00          Br+0
HETATM   18  C   UNK     0       9.812   6.871   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.186   5.464   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.654   5.303   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0       5.761   2.117   0.000  0.00  0.00           S+0
HETATM   22  O   UNK     0       4.296   1.641   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.285   3.582   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.236   0.652   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.166   0.652   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.499   1.422   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.833   0.652   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.833  -0.888   0.000  0.00  0.00           C+0
HETATM   29 Br   UNK     0      13.167  -1.658   0.000  0.00  0.00          Br+0
HETATM   30  C   UNK     0      10.499  -1.658   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.166  -0.888   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7    9   11   21                                             
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   11   14                                                  
CONECT   21    8   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25    7   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   25    5                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Value	Source
(S)-[6-Bromo-1-(methoxycarbonyl)-1H-indol-3-yl](6-bromo-1H-indol-3-yl)methoxymethanesulfonate	Generator
(S)-[6-Bromo-1-(methoxycarbonyl)-1H-indol-3-yl](6-bromo-1H-indol-3-yl)methoxymethanesulphonate	Generator
(S)-[6-Bromo-1-(methoxycarbonyl)-1H-indol-3-yl](6-bromo-1H-indol-3-yl)methoxymethanesulphonic acid	Generator

Chemical Formula

C₂₀H₁₆Br₂N₂O₆S

Average Mass

572.2200 Da

Monoisotopic Mass

569.90958 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC(=O)N1C=C(C2=CC=C(Br)C=C12)[C@](OC)(C1=CNC2=CC(Br)=CC=C12)S(O)(=O)=O

InChI Identifier

InChI=1S/C20H16Br2N2O6S/c1-29-19(25)24-10-16(14-6-4-12(22)8-18(14)24)20(30-2,31(26,27)28)15-9-23-17-7-11(21)3-5-13(15)17/h3-10,23H,1-2H3,(H,26,27,28)/t20-/m0/s1

InChI Key

OODYBCNKASMAJO-FQEVSTJZSA-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
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Pyrrole
Carbonic acid derivative
Azacycle
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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	5.13	ChemAxon
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-4.3	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	5	ChemAxon
Refractivity	120.33 m³·mol⁻¹	ChemAxon
Polarizability	48.42 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	No	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

163038085

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (s)-[6-bromo-1-(methoxycarbonyl)indol-3-yl](6-bromo-1h-indol-3-yl)methoxymethanesulfonic acid (NP0315509)

MOL for NP0315509 ((s)-[6-bromo-1-(methoxycarbonyl)indol-3-yl](6-bromo-1h-indol-3-yl)methoxymethanesulfonic acid)

3D MOL for NP0315509 ((s)-[6-bromo-1-(methoxycarbonyl)indol-3-yl](6-bromo-1h-indol-3-yl)methoxymethanesulfonic acid)

3D SDF for NP0315509 ((s)-[6-bromo-1-(methoxycarbonyl)indol-3-yl](6-bromo-1h-indol-3-yl)methoxymethanesulfonic acid)

3D-SDF for NP0315509 ((s)-[6-bromo-1-(methoxycarbonyl)indol-3-yl](6-bromo-1h-indol-3-yl)methoxymethanesulfonic acid)

PDB for NP0315509 ((s)-[6-bromo-1-(methoxycarbonyl)indol-3-yl](6-bromo-1h-indol-3-yl)methoxymethanesulfonic acid)

3D PDB for NP0315509 ((s)-[6-bromo-1-(methoxycarbonyl)indol-3-yl](6-bromo-1h-indol-3-yl)methoxymethanesulfonic acid)

SMILES for NP0315509 ((s)-[6-bromo-1-(methoxycarbonyl)indol-3-yl](6-bromo-1h-indol-3-yl)methoxymethanesulfonic acid)

INCHI for NP0315509 ((s)-[6-bromo-1-(methoxycarbonyl)indol-3-yl](6-bromo-1h-indol-3-yl)methoxymethanesulfonic acid)

Structure for NP0315509 ((s)-[6-bromo-1-(methoxycarbonyl)indol-3-yl](6-bromo-1h-indol-3-yl)methoxymethanesulfonic acid)

3D Structure for NP0315509 ((s)-[6-bromo-1-(methoxycarbonyl)indol-3-yl](6-bromo-1h-indol-3-yl)methoxymethanesulfonic acid)