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Showing NP-Card for 2,3,5,6-tetrabromo-1-methylindole (NP0239108)

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Record Information
Version2.0
Created at2022-09-06 22:37:35 UTC
Updated at2022-09-06 22:37:36 UTC
NP-MRD IDNP0239108
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,3,5,6-tetrabromo-1-methylindole
Description2,3,5,6-Tetrabromo-1-methyl-1H-indole belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position. 2,3,5,6-tetrabromo-1-methylindole is found in Chondrophycus papillosus and Laurencia decumbens. 2,3,5,6-Tetrabromo-1-methyl-1H-indole is possibly neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0239108 (2,3,5,6-tetrabromo-1-methylindole)


  Mrv1533004241501032D          

 14 15  0  0  0  0            999 V2000
    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 Br  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
    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
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
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3D MOL for NP0239108 (2,3,5,6-tetrabromo-1-methylindole)

     RDKit          3D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.4824   -1.0076    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462   -0.0120    0.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662    1.3071    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636    2.2166    0.0374 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    1.9336   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135    3.8161   -0.1573 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5492    0.9713   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    1.0311   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912   -0.1193   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018   -0.0525   -0.1801 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0375   -1.3307   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944   -2.9792    0.0056 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6626   -1.3839    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -0.2325    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783   -0.5698   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485   -1.8363   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5711   -1.4080    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    1.9812   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -2.3252    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  2  1  0
 14  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  8 18  1  0
 13 19  1  0
M  END
Download

3D SDF for NP0239108 (2,3,5,6-tetrabromo-1-methylindole)


  Mrv1533004241501032D          

 14 15  0  0  0  0            999 V2000
    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 Br  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
    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
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239108

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(Br)=C(Br)C2=CC(Br)=C(Br)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H5Br4N/c1-14-7-3-6(11)5(10)2-4(7)8(12)9(14)13/h2-3H,1H3

> <INCHI_KEY>
CVMZSJYGMCTFEN-UHFFFAOYSA-N

> <FORMULA>
C9H5Br4N

> <MOLECULAR_WEIGHT>
446.762

> <EXACT_MASS>
442.715551

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
28.780171805465564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,5,6-tetrabromo-1-methyl-1H-indole

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
5.071049868999999

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
4.93

> <JCHEM_REFRACTIVITY>
72.31440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,5,6-tetrabromo-1-methylindole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0239108 (2,3,5,6-tetrabromo-1-methylindole)

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PDB for NP0239108 (2,3,5,6-tetrabromo-1-methylindole)
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       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    4 Br   UNK     0      -0.320  -1.303   0.000  0.00  0.00          Br+0
HETATM    5  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    6 Br   UNK     0       1.650   1.408   0.000  0.00  0.00          Br+0
HETATM    7  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   10 Br   UNK     0       7.591   0.237   0.000  0.00  0.00          Br+0
HETATM   11  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   12 Br   UNK     0       7.591  -2.843   0.000  0.00  0.00          Br+0
HETATM   13  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    2    7                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

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3D PDB for NP0239108 (2,3,5,6-tetrabromo-1-methylindole)
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SMILES for NP0239108 (2,3,5,6-tetrabromo-1-methylindole)
CN1C(Br)=C(Br)C2=CC(Br)=C(Br)C=C12
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INCHI for NP0239108 (2,3,5,6-tetrabromo-1-methylindole)
InChI=1S/C9H5Br4N/c1-14-7-3-6(11)5(10)2-4(7)8(12)9(14)13/h2-3H,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H5Br4N
Average Mass446.7620 Da
Monoisotopic Mass442.71555 Da
IUPAC Name2,3,5,6-tetrabromo-1-methyl-1H-indole
Traditional Name2,3,5,6-tetrabromo-1-methylindole
CAS Registry NumberNot Available
SMILES
CN1C(Br)=C(Br)C2=CC(Br)=C(Br)C=C12
InChI Identifier
InChI=1S/C9H5Br4N/c1-14-7-3-6(11)5(10)2-4(7)8(12)9(14)13/h2-3H,1H3
InChI KeyCVMZSJYGMCTFEN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Chondrophycus papillosusLOTUS Database
Laurencia decumbensLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIndoles and derivatives  
Sub ClassN-alkylindoles  
Direct ParentN-alkylindoles  
Alternative Parents
Substituents
  • N-alkylindole
    • 

  • Indole
    • 

  • Aryl bromide
    • 

  • Aryl halide
    • 

  • N-methylpyrrole
    • 

  • Benzenoid
    • 

  • Substituted pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Pyrrole
    • 

  • Azacycle
    • 

  • Organobromide
    • 

  • Organohalogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.35ALOGPS
logP5.07ChemAxon
logS-4.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area4.93 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity72.31 m³·mol⁻¹ChemAxon
Polarizability28.78 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11419472  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]