1-(1-methyl-1H-indol-3-yl)-2-phenylethanone , CAS No.85992-59-2

CAS: 85992-59-2 Cat. No.: M1302589 Molecular Weight: 249.31

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C=C(C2=CC=CC=C21)C(=O)CC3=CC=CC=C3
• IUPAC Name: 1-(1-methylindol-3-yl)-2-phenylethanone
• InChIKey: GCAICKMEZCUWNK-UHFFFAOYSA-N
• INCHI: 1S/C17H15NO/c1-18-12-15(14-9-5-6-10-16(14)18)17(19)11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3
• Molecular Weight: 249.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Phenylacetylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Phenylacetylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylacetylindoles
• Alternative Parents: N-alkylindoles Indoles Aryl alkyl ketones N-methylpyrroles Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylacetylindole - N-alkylindole - Indole - Aryl alkyl ketone - Aryl ketone - Monocyclic benzene moiety - N-methylpyrrole - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Pyrrole - Ketone - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylacetylindoles. These are compounds containing an indole moiety attached to phenylacetate derivative.
• 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: 249.310 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 249.115 Da
• Monoisotopic Mass: 249.115 Da
• Topological Polar Surface Area: 22.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 321.000
• 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