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Showing NP-Card for 2-methoxy-9h-carbazole (NP0307314)

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Record Information
Version2.0
Created at2022-09-11 00:21:21 UTC
Updated at2022-09-11 00:21:21 UTC
NP-MRD IDNP0307314
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-methoxy-9h-carbazole
Description2-Methoxy-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. 2-methoxy-9h-carbazole is found in Murraya koenigii. Based on a literature review very few articles have been published on 2-methoxy-9H-carbazole.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0307314 (2-methoxy-9h-carbazole)


  Mrv1652309112202212D          

 15 17  0  0  0  0            999 V2000
    5.3194    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  6 15  1  0  0  0  0
M  END
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3D MOL for NP0307314 (2-methoxy-9h-carbazole)

     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.7592   -0.4301   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -1.2652   -1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782   -0.7216   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192    0.5765   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663    1.0958   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    0.3014   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280   -1.0007   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -1.4804   -0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -1.5354   -0.7191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792   -0.6116   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574   -0.6830   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2550    0.4276    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    1.5952    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134    1.6714    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027    0.5632   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059   -0.9404   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    0.5170   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742   -0.2162    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    1.2205   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308    2.1285    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -2.4976   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900   -2.5146   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792   -1.6158   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3429    0.3821    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002    2.4394    0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    2.5942    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  6 15  1  0
 15 10  2  0
 10  9  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4  3  1  0
 14 15  1  0
  9  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  8 21  1  0
  5 20  1  0
  4 19  1  0
  9 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
M  END
Download

3D SDF for NP0307314 (2-methoxy-9h-carbazole)


  Mrv1652309112202212D          

 15 17  0  0  0  0            999 V2000
    5.3194    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0307314

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1)C1=C(N2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11NO/c1-15-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h2-8,14H,1H3

> <INCHI_KEY>
MDKVPSJRUXOFFV-UHFFFAOYSA-N

> <FORMULA>
C13H11NO

> <MOLECULAR_WEIGHT>
197.237

> <EXACT_MASS>
197.084063978

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.00626116700341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-9H-carbazole

> <JCHEM_LOGP>
2.9332144236666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.796801967662844

> <JCHEM_PKA_STRONGEST_BASIC>
-4.83577172633185

> <JCHEM_POLAR_SURFACE_AREA>
25.02

> <JCHEM_REFRACTIVITY>
59.93540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-9H-carbazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0307314 (2-methoxy-9h-carbazole)

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PDB for NP0307314 (2-methoxy-9h-carbazole)
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       9.930   1.274   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.899   0.130   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10    6                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

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3D PDB for NP0307314 (2-methoxy-9h-carbazole)
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SMILES for NP0307314 (2-methoxy-9h-carbazole)
COC1=CC2=C(C=C1)C1=C(N2)C=CC=C1
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INCHI for NP0307314 (2-methoxy-9h-carbazole)
InChI=1S/C13H11NO/c1-15-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h2-8,14H,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H11NO
Average Mass197.2370 Da
Monoisotopic Mass197.08406 Da
IUPAC Name2-methoxy-9H-carbazole
Traditional Name2-methoxy-9H-carbazole
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C=C1)C1=C(N2)C=CC=C1
InChI Identifier
InChI=1S/C13H11NO/c1-15-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h2-8,14H,1H3
InChI KeyMDKVPSJRUXOFFV-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
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
    • 

  • Anisole
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Pyrrole
    • 

  • Ether
    • 

  • Azacycle
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen 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
logP2.93ChemAxon
pKa (Strongest Acidic)14.8ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area25.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity59.94 m³·mol⁻¹ChemAxon
Polarizability22.01 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 ID8973292  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10797986  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]