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Showing NP-Card for 3-Methylcarbazole (NP0076052)

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Record Information
Version2.0
Created at2022-04-28 21:14:06 UTC
Updated at2022-04-28 21:14:06 UTC
NP-MRD IDNP0076052
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Methylcarbazole
Description3-Methyl-9H-carbazole belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. 3-Methylcarbazole is found in Clausena anisata, Clausena excavata , Clausena heptaphylla, Glycosmis arborea, Glycosmis macrophylla, Glycosmis mauritiana, Glycosmis pentaphylla, Micromelum hirsutum , Murraya euchrestifolia and Murraya koenigii. 3-Methyl-9H-carbazole is an extremely weak acidic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0076052 (3-Methylcarbazole)


  Mrv1533004191516072D          

 14 16  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    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
  4  5  1  0  0  0  0
  5  6  1  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  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
  5 13  2  0  0  0  0
 13 14  1  0  0  0  0
  2 14  2  0  0  0  0
M  END
Download

3D MOL for NP0076052 (3-Methylcarbazole)

     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.7171    1.2085   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748    0.3665   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152   -0.8065    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -1.5592    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -1.1602    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   -1.6742    0.9395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160   -0.8838    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   -0.9112    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8973    0.0861   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584    1.1442   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805    1.1705   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677    0.1809   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887    0.0040    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    0.7533   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5762    1.0428    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587    2.2758   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    1.0021   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118   -1.1367    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551   -2.4927    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -2.5540    1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222   -1.7293    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801    0.0648   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979    1.9445   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220    1.9926   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    1.6711   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 14  2  0
 14 13  1  0
 13  5  2  0
  5  6  1  0
  6  7  1  0
  7 12  2  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
 12 13  1  0
  8  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
 14 25  1  0
  6 20  1  0
 11 24  1  0
 10 23  1  0
  9 22  1  0
  8 21  1  0
  4 19  1  0
  3 18  1  0
M  END
Download

3D SDF for NP0076052 (3-Methylcarbazole)


  Mrv1533004191516072D          

 14 16  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    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
  4  5  1  0  0  0  0
  5  6  1  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  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
  5 13  2  0  0  0  0
 13 14  1  0  0  0  0
  2 14  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0076052

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC2=C(NC3=C2C=CC=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11N/c1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13/h2-8,14H,1H3

> <INCHI_KEY>
PHKYYUQQYARDIU-UHFFFAOYSA-N

> <FORMULA>
C13H11N

> <MOLECULAR_WEIGHT>
181.238

> <EXACT_MASS>
181.089149358

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.077545883804103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-9H-carbazole

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.6043070786666664

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.167831326386569

> <JCHEM_POLAR_SURFACE_AREA>
15.79

> <JCHEM_REFRACTIVITY>
58.51340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylcarbazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0076052 (3-Methylcarbazole)

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PDB for NP0076052 (3-Methylcarbazole)
HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       2.656  -4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.687  -3.421   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.211  -1.956   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.241  -0.812   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.747  -1.132   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.993  -0.227   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       8.239  -1.132   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.746  -0.812   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.776  -1.956   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.300  -3.421   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.794  -3.741   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.763  -2.597   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.223  -2.597   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.193  -3.741   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12    5   14                                                  
CONECT   14   13    2                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END

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3D PDB for NP0076052 (3-Methylcarbazole)
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SMILES for NP0076052 (3-Methylcarbazole)
CC1=CC2=C(NC3=C2C=CC=C3)C=C1
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INCHI for NP0076052 (3-Methylcarbazole)
InChI=1S/C13H11N/c1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13/h2-8,14H,1H3
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Synonyms
ValueSource
3-MethylcarbazoleMeSH
Chemical FormulaC13H11N
Average Mass181.2380 Da
Monoisotopic Mass181.08915 Da
IUPAC Name3-methyl-9H-carbazole
Traditional Name3-methylcarbazole
CAS Registry NumberNot Available
SMILES
CC1=CC2=C(NC3=C2C=CC=C3)C=C1
InChI Identifier
InChI=1S/C13H11N/c1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13/h2-8,14H,1H3
InChI KeyPHKYYUQQYARDIU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Clausena anisataLOTUS Database
Clausena excavataPlant
Clausena heptaphyllaPlant
Glycosmis arboreaPlant
Glycosmis macrophyllaLOTUS Database
Glycosmis mauritianaLOTUS Database
Glycosmis pentaphyllaLOTUS Database
Micromelum hirsutumPlant
Murraya euchrestifoliaLOTUS Database
Murraya koenigiiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIndoles and derivatives  
Sub ClassCarbazoles  
Direct ParentCarbazoles  
Alternative Parents
Substituents
  • Carbazole
    • 

  • Indole
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Pyrrole
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen 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
logP3.98ALOGPS
logP3.6ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)15.17ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area15.79 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity58.51 m³·mol⁻¹ChemAxon
Polarizability21.08 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 Compound20746  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available