7-Methoxy-beta-carboline-1-propionic acid , CAS No.137756-13-9

CAS: 137756-13-9 Cat. No.: M1327605 PubChem CID: 12082492

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)C3=C(N2)C(=NC=C3)CCC(=O)O
• IUPAC Name: 3-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)propanoic acid
• InChIKey: WEBVBZDGWMAXEF-UHFFFAOYSA-N
• INCHI: 1S/C15H14N2O3/c1-20-9-2-3-10-11-6-7-16-12(4-5-14(18)19)15(11)17-13(10)8-9/h2-3,6-8,17H,4-5H2,1H3,(H,18,19)
• Isomeric SMILES: COC1=CC2=C(C=C1)C3=C(N2)C(=NC=C3)CCC(=O)O
• Alternate CAS: 137756-13-9
• PubChem CID: 12082492

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 Indolyl carboxylic acids and derivatives Indoles Anisoles Alkyl aryl ethers Pyridines and derivatives Pyrroles Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Harman - Beta-carboline - Pyridoindole - Indolyl carboxylic acid derivative - Indole - Indole or derivatives - Anisole - Phenol ether - Alkyl aryl ether - Benzenoid - Pyridine - Heteroaromatic compound - Pyrrole - Carboxylic acid derivative - Carboxylic acid - Ether - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Organonitrogen 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: 270.280 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 270.1 Da
• Monoisotopic Mass: 270.1 Da
• Topological Polar Surface Area: 75.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 363.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1