NP-MRD: Showing NP-Card for 6-chloro-2-methylpyrido[3,4-b]indole (NP0238450)

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Record Information

Version

2.0

Created at

2022-09-06 21:50:59 UTC

Updated at

2022-09-06 21:50:59 UTC

NP-MRD ID

NP0238450

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-chloro-2-methylpyrido[3,4-b]indole

Description

6-Chloro-2-methyl-2H-beta-carboline belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. Based on a literature review very few articles have been published on 6-chloro-2-methyl-2H-beta-carboline.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062223512D          

 15 17  0  0  0  0            999 V2000
   -0.3924   -2.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -2.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -0.7470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.7578    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0238450

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C=CC2=C3C=C(Cl)C=CC3=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9ClN2/c1-15-5-4-9-10-6-8(13)2-3-11(10)14-12(9)7-15/h2-7H,1H3

> <INCHI_KEY>
RGQUDRQSJYJYAQ-UHFFFAOYSA-N

> <FORMULA>
C12H9ClN2

> <MOLECULAR_WEIGHT>
216.67

> <EXACT_MASS>
216.045426

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
22.939422007442786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-2-methyl-2H-pyrido[3,4-b]indole

> <JCHEM_LOGP>
3.4138324083333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.046999609749085

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
60.51780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-2-methylpyrido[3,4-b]indole

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.732  -4.324   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.774  -4.003   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.250  -2.539   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.756  -2.219   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.787  -3.363   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.327  -3.363   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.357  -2.219   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.863  -2.539   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       8.894  -1.394   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0       8.339  -4.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.309  -5.148   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.802  -4.828   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       4.557  -5.733   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.311  -4.828   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.804  -5.148   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13    5   15                                                  
CONECT   15   14    2                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

View in JSmol

Synonyms

Value	Source
6-Chloro-2-methyl-2H-b-carboline	Generator
6-Chloro-2-methyl-2H-β-carboline	Generator

Chemical Formula

C₁₂H₉ClN₂

Average Mass

216.6700 Da

Monoisotopic Mass

216.04543 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CN1C=CC2=C3C=C(Cl)C=CC3=NC2=C1

InChI Identifier

InChI=1S/C12H9ClN2/c1-15-5-4-9-10-6-8(13)2-3-11(10)14-12(9)7-15/h2-7H,1H3

InChI Key

RGQUDRQSJYJYAQ-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
Indole
Benzenoid
Pyridine
Aryl halide
Aryl chloride
Heteroaromatic compound
Pyrrole
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organochloride
Organohalogen 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

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

10127866

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11953565

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-chloro-2-methylpyrido[3,4-b]indole (NP0238450)

MOL for NP0238450 (6-chloro-2-methylpyrido[3,4-b]indole)

3D MOL for NP0238450 (6-chloro-2-methylpyrido[3,4-b]indole)

3D SDF for NP0238450 (6-chloro-2-methylpyrido[3,4-b]indole)

3D-SDF for NP0238450 (6-chloro-2-methylpyrido[3,4-b]indole)

PDB for NP0238450 (6-chloro-2-methylpyrido[3,4-b]indole)

3D PDB for NP0238450 (6-chloro-2-methylpyrido[3,4-b]indole)

SMILES for NP0238450 (6-chloro-2-methylpyrido[3,4-b]indole)

INCHI for NP0238450 (6-chloro-2-methylpyrido[3,4-b]indole)

Structure for NP0238450 (6-chloro-2-methylpyrido[3,4-b]indole)

3D Structure for NP0238450 (6-chloro-2-methylpyrido[3,4-b]indole)