1-(2,3,4-Trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid , CAS No.345637-82-3

CAS: 345637-82-3 Cat. No.: T1286879 PubChem CID: 2828652

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C(=C(C=C1)C2C3=C(CC(N2)C(=O)O)C4=CC=CC=C4N3)OC)OC
• IUPAC Name: 1-(2,3,4-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
• InChIKey: NEEYWOPERFZLCV-UHFFFAOYSA-N
• INCHI: 1S/C21H22N2O5/c1-26-16-9-8-12(19(27-2)20(16)28-3)17-18-13(10-15(23-17)21(24)25)11-6-4-5-7-14(11)22-18/h4-9,15,17,22-23H,10H2,1-3H3,(H,24,25)
• Isomeric SMILES: COC1=C(C(=C(C=C1)C2C3=C(CC(N2)C(=O)O)C4=CC=CC=C4N3)OC)OC
• PubChem CID: 2828652

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 Alpha amino acids Phenoxy compounds Anisoles Methoxybenzenes Aralkylamines Alkyl aryl ethers Heteroaromatic compounds Pyrroles Amino acids Dialkylamines Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Harman - Beta-carboline - Pyridoindole - Alpha-amino acid - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Indole or derivatives - Phenoxy compound - Phenol ether - Anisole - Methoxybenzene - Alkyl aryl ether - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Amino acid - Amino acid or derivatives - Secondary amine - Secondary aliphatic amine - Carboxylic acid - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Azacycle - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Organic oxygen 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: 382.400 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 382.153 Da
• Monoisotopic Mass: 382.153 Da
• Topological Polar Surface Area: 92.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 561.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1