methyl (9-bromo-6H-indolo[2,3-b]quinoxalin-6-yl)acetate , CAS No.612051-62-4

CAS: 612051-62-4 Cat. No.: M938122 Molecular Weight: 370.200

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)CN1C2=C(C=C(C=C2)Br)C3=NC4=CC=CC=C4N=C31
• IUPAC Name: methyl 2-(9-bromoindolo[3,2-b]quinoxalin-6-yl)acetate
• InChIKey: HNAYZYLSDPJKDC-UHFFFAOYSA-N
• INCHI: 1S/C17H12BrN3O2/c1-23-15(22)9-21-14-7-6-10(18)8-11(14)16-17(21)20-13-5-3-2-4-12(13)19-16/h2-8H,9H2,1H3
• Molecular Weight: 370.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Quinoxalines N-alkylindoles Pyrrolopyrazines Indoles Substituted pyrroles Pyrazines Aryl bromides Benzenoids Heteroaromatic compounds Methyl esters Azacyclic compounds Monocarboxylic acids and derivatives Organobromides Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Diazanaphthalene - Quinoxaline - N-alkylindole - Indole - Indole or derivatives - Pyrrolopyrazine - Benzenoid - Substituted pyrrole - Aryl halide - Aryl bromide - Pyrazine - Heteroaromatic compound - Methyl ester - Pyrrole - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxide - Organobromide - Organohalogen compound - Organonitrogen compound - Organic nitrogen compound - Organooxygen 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 alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 370.200 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 369.011 Da
• Monoisotopic Mass: 369.011 Da
• Topological Polar Surface Area: 57.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 463.000
• 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