NP-MRD: Showing NP-Card for 2,4,4',5,6,6'-hexabromo-2',3-bis(methylsulfanyl)-1'h-1,3'-biindole (NP0164576)

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Record Information

Version

2.0

Created at

2022-09-02 23:28:57 UTC

Updated at

2022-09-02 23:28:57 UTC

NP-MRD ID

NP0164576

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,4,4',5,6,6'-hexabromo-2',3-bis(methylsulfanyl)-1'h-1,3'-biindole

Description

2,4,4',5,6,6'-Hexabromo-2',3-bis(methylsulfanyl)-1'H-1,3'-biindole belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. 2,4,4',5,6,6'-hexabromo-2',3-bis(methylsulfanyl)-1'h-1,3'-biindole is found in Laurencia brongniartii. 2,4,4',5,6,6'-Hexabromo-2',3-bis(methylsulfanyl)-1'H-1,3'-biindole is an extremely weak acidic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161513242D          

 28 31  0  0  0  0            999 V2000
    2.6062   -3.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -3.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443   -3.6424    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -1.1674    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 C   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
    1.1387   -1.3654    0.0000 N   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
   -0.1712   -0.6979    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    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
    2.6378    0.9521    0.0000 Br  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
    4.0668   -1.5229    0.0000 Br  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  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
  7  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
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 14 28  1  0  0  0  0
 20 28  1  0  0  0  0
M  END

     RDKit          3D

 38 41  0  0  0  0  0  0  0  0999 V2000
   -1.8800   -4.3526   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -3.0295   -0.2790 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565   -1.4626    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676   -1.2475    0.2675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9921    0.0571    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436    0.7741    0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398    2.1371    0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7590    3.0998    1.3275 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210    2.7802    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    2.1080    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582    2.9928    0.5811 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    0.7441    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.2380    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642   -0.0108    0.0336 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -0.2661    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -1.0056    2.6757 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7476    0.0833    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215   -0.0648    1.2789 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496   -0.7522    2.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300    0.5672   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083    1.0625   -1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659    1.1493   -1.4360 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8944    1.4873   -2.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0871    2.1646   -4.2889 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5479    1.4315   -3.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    2.0366   -4.9259 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6931    0.9437   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    0.5082   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195   -4.0581   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425   -5.2002   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168   -4.7200    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -1.9656    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0996    0.2364    0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    3.8504    1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205   -0.1708    3.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1649   -0.7888    3.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.7830    2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    0.9020   -2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 13 12  1  0
 12 10  2  0
 10 11  1  0
 10  9  1  0
  9  7  2  0
  7  8  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  1  0
 28 14  1  0
  5 12  1  0
 28 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
 27 38  1  0
  9 34  1  0
  6 33  1  0
  4 32  1  0
M  END


  Mrv1533004161513242D          

 28 31  0  0  0  0            999 V2000
    2.6062   -3.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -3.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443   -3.6424    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -1.1674    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 C   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
    1.1387   -1.3654    0.0000 N   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
   -0.1712   -0.6979    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    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
    2.6378    0.9521    0.0000 Br  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
    4.0668   -1.5229    0.0000 Br  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  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
  7  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
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 14 28  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0164576

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC1=C(N2C(Br)=C(SC)C3=C(Br)C(Br)=C(Br)C=C23)C2=C(Br)C=C(Br)C=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H10Br6N2S2/c1-27-16-12-10(5-8(21)13(22)14(12)23)26(17(16)24)15-11-7(20)3-6(19)4-9(11)25-18(15)28-2/h3-5,25H,1-2H3

> <INCHI_KEY>
AFYRMJNQTLYTOS-UHFFFAOYSA-N

> <FORMULA>
C18H10Br6N2S2

> <MOLECULAR_WEIGHT>
797.84

> <EXACT_MASS>
791.538569

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
56.12486793072847

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,5,6-tetrabromo-1-[4,6-dibromo-2-(methylsulfanyl)-1H-indol-3-yl]-3-(methylsulfanyl)-1H-indole

> <ALOGPS_LOGP>
7.55

> <JCHEM_LOGP>
9.711000846666666

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.50705488956697

> <JCHEM_POLAR_SURFACE_AREA>
20.72

> <JCHEM_REFRACTIVITY>
153.5145

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,5,6-tetrabromo-1-[4,6-dibromo-2-(methylsulfanyl)-1H-indol-3-yl]-3-(methylsulfanyl)indole

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       4.865  -6.593   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       4.095  -5.259   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       2.555  -5.259   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.650  -6.505   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.185  -6.029   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.149  -6.799   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.482  -6.029   0.000  0.00  0.00           C+0
HETATM    8 Br   UNK     0      -3.816  -6.799   0.000  0.00  0.00          Br+0
HETATM    9  C   UNK     0      -2.482  -4.489   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.149  -3.719   0.000  0.00  0.00           C+0
HETATM   11 Br   UNK     0      -1.149  -2.179   0.000  0.00  0.00          Br+0
HETATM   12  C   UNK     0       0.185  -4.489   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   16 Br   UNK     0      -0.320  -1.303   0.000  0.00  0.00          Br+0
HETATM   17  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0       1.650   1.408   0.000  0.00  0.00           S+0
HETATM   19  C   UNK     0       2.680   2.552   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   22 Br   UNK     0       4.924   1.777   0.000  0.00  0.00          Br+0
HETATM   23  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   24 Br   UNK     0       7.591   0.237   0.000  0.00  0.00          Br+0
HETATM   25  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   26 Br   UNK     0       7.591  -2.843   0.000  0.00  0.00          Br+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
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5   13                                                  
CONECT   13   12    3   14                                                  
CONECT   14   13   15   28                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   28                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   14   20                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Value	Source
2,4,4',5,6,6'-Hexabromo-2',3-bis(methylsulphanyl)-1'H-1,3'-biindole	Generator

Chemical Formula

C₁₈H₁₀Br₆N₂S₂

Average Mass

797.8400 Da

Monoisotopic Mass

791.53857 Da

IUPAC Name

2,4,5,6-tetrabromo-1-[4,6-dibromo-2-(methylsulfanyl)-1H-indol-3-yl]-3-(methylsulfanyl)-1H-indole

Traditional Name

2,4,5,6-tetrabromo-1-[4,6-dibromo-2-(methylsulfanyl)-1H-indol-3-yl]-3-(methylsulfanyl)indole

CAS Registry Number

Not Available

SMILES

CSC1=C(N2C(Br)=C(SC)C3=C(Br)C(Br)=C(Br)C=C23)C2=C(Br)C=C(Br)C=C2N1

InChI Identifier

InChI=1S/C18H10Br6N2S2/c1-27-16-12-10(5-8(21)13(22)14(12)23)26(17(16)24)15-11-7(20)3-6(19)4-9(11)25-18(15)28-2/h3-5,25H,1-2H3

InChI Key

AFYRMJNQTLYTOS-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

Species Name	Source	Reference
Laurencia brongniartii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
Aryl thioether
Alkylarylthioether
Aryl bromide
Aryl halide
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Sulfenyl compound
Thioether
Azacycle
Organosulfur compound
Organonitrogen compound
Organobromide
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
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	7.55	ALOGPS
logP	9.71	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	15.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.72 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	153.51 m³·mol⁻¹	ChemAxon
Polarizability	56.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

21778362

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,4,4',5,6,6'-hexabromo-2',3-bis(methylsulfanyl)-1'h-1,3'-biindole (NP0164576)

MOL for NP0164576 (2,4,4',5,6,6'-hexabromo-2',3-bis(methylsulfanyl)-1'h-1,3'-biindole)

3D MOL for NP0164576 (2,4,4',5,6,6'-hexabromo-2',3-bis(methylsulfanyl)-1'h-1,3'-biindole)

3D SDF for NP0164576 (2,4,4',5,6,6'-hexabromo-2',3-bis(methylsulfanyl)-1'h-1,3'-biindole)

3D-SDF for NP0164576 (2,4,4',5,6,6'-hexabromo-2',3-bis(methylsulfanyl)-1'h-1,3'-biindole)

PDB for NP0164576 (2,4,4',5,6,6'-hexabromo-2',3-bis(methylsulfanyl)-1'h-1,3'-biindole)

3D PDB for NP0164576 (2,4,4',5,6,6'-hexabromo-2',3-bis(methylsulfanyl)-1'h-1,3'-biindole)

SMILES for NP0164576 (2,4,4',5,6,6'-hexabromo-2',3-bis(methylsulfanyl)-1'h-1,3'-biindole)

INCHI for NP0164576 (2,4,4',5,6,6'-hexabromo-2',3-bis(methylsulfanyl)-1'h-1,3'-biindole)

Structure for NP0164576 (2,4,4',5,6,6'-hexabromo-2',3-bis(methylsulfanyl)-1'h-1,3'-biindole)

3D Structure for NP0164576 (2,4,4',5,6,6'-hexabromo-2',3-bis(methylsulfanyl)-1'h-1,3'-biindole)