3-Benzoyl-2-methylindole , CAS No.26211-73-4

CAS: 26211-73-4 Cat. No.: B996499 Molecular Weight: 235.280

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C2=CC=CC=C2N1)C(=O)C3=CC=CC=C3
• IUPAC Name: (2-methyl-1H-indol-3-yl)-phenylmethanone
• InChIKey: CNUDXZIIVQXZPC-UHFFFAOYSA-N
• INCHI: 1S/C16H13NO/c1-11-15(13-9-5-6-10-14(13)17-11)16(18)12-7-3-2-4-8-12/h2-10,17H,1H3
• Molecular Weight: 235.280

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Benzoylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoylindoles
• Alternative Parents: Aryl-phenylketones Indolecarboxylic acids and derivatives Indoles Benzoyl derivatives Substituted pyrroles Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoylindole - Aryl-phenylketone - Indolecarboxylic acid derivative - Indole - Benzoyl - Aryl ketone - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Pyrrole - Vinylogous amide - Heteroaromatic compound - Ketone - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - 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 benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group.
• 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: 235.280 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 235.1 Da
• Monoisotopic Mass: 235.1 Da
• Topological Polar Surface Area: 32.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 308.000
• 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