(9-Methyl-indolo[2,3-b]quinoxalin-6-yl)-acetic acid , CAS No.612041-05-1

CAS: 612041-05-1 Cat. No.: M932889 Molecular Weight: 291.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C=C1)N(C3=NC4=CC=CC=C4N=C23)CC(=O)O
• IUPAC Name: 2-(9-methylindolo[3,2-b]quinoxalin-6-yl)acetic acid
• InChIKey: FZAKFECXTWHHPF-UHFFFAOYSA-N
• INCHI: 1S/C17H13N3O2/c1-10-6-7-14-11(8-10)16-17(20(14)9-15(21)22)19-13-5-3-2-4-12(13)18-16/h2-8H,9H2,1H3,(H,21,22)
• Molecular Weight: 291.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Alpha amino acids and derivatives N-alkylindoles Pyrrolopyrazines Indoles Substituted pyrroles Pyrazines Benzenoids Heteroaromatic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organopnictogen compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Quinoxaline - N-alkylindole - Indole - Indole or derivatives - Pyrrolopyrazine - Benzenoid - Substituted pyrrole - Pyrazine - Heteroaromatic compound - Pyrrole - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.
• 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: 291.300 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 291.101 Da
• Monoisotopic Mass: 291.101 Da
• Topological Polar Surface Area: 68.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 444.000
• 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