1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline hydrochloride , CAS No.3380-77-6

CAS: 3380-77-6 Cat. No.: N979039 Molecular Weight: 329.79 PubChem CID: 17349912

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CNC(C2=C1C3=CC=CC=C3N2)C4=CC=C(C=C4)[N+](=O)[O-].Cl
• IUPAC Name: 1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
• InChIKey: AFQVDVZEUNEJGI-UHFFFAOYSA-N
• INCHI: 1S/C17H15N3O2.ClH/c21-20(22)12-7-5-11(6-8-12)16-17-14(9-10-18-16)13-3-1-2-4-15(13)19-17;/h1-8,16,18-19H,9-10H2;1H
• Isomeric SMILES: C1CNC(C2=C1C3=CC=CC=C3N2)C4=CC=C(C=C4)[N+](=O)[O-].Cl
• PubChem CID: 17349912
• Molecular Weight: 329.79

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Harmala alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Harmala alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Harmala alkaloids
• Alternative Parents: Beta carbolines 3-alkylindoles Nitrobenzenes Nitroaromatic compounds Aralkylamines Pyrroles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkylamines Azacyclic compounds Organic zwitterions Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Harman - Pyridoindole - Beta-carboline - 3-alkylindole - Nitrobenzene - Indole or derivatives - Indole - Nitroaromatic compound - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Pyrrole - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Organoheterocyclic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Azacycle - Secondary aliphatic amine - Amine - Organonitrogen compound - Organic zwitterion - Organic salt - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as harmala alkaloids. These are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 329.800 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 329.093 Da
• Monoisotopic Mass: 329.093 Da
• Topological Polar Surface Area: 73.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 417.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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