3-(3-(2-methylindolin-1-yl)-3-oxopropyl)benzo[d]oxazol-2(3H)-one , CAS No.853751-95-8

CAS: 853751-95-8 Cat. No.: M946286 Molecular Weight: 322.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1CC2=CC=CC=C2N1C(=O)CCN3C4=CC=CC=C4OC3=O
• IUPAC Name: 3-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
• InChIKey: ZQBHTKCPJRXAGB-UHFFFAOYSA-N
• INCHI: 1S/C19H18N2O3/c1-13-12-14-6-2-3-7-15(14)21(13)18(22)10-11-20-16-8-4-5-9-17(16)24-19(20)23/h2-9,13H,10-12H2,1H3
• Molecular Weight: 322.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazoles
      • Subclass Benzoxazolones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazoles
• Subclass: Benzoxazolones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazolones
• Alternative Parents: Indoles and derivatives Benzenoids Tertiary carboxylic acid amides Oxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazolone - Indole or derivatives - Benzenoid - Azole - Oxazole - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Oxacycle - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone 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: 322.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 322.132 Da
• Monoisotopic Mass: 322.132 Da
• Topological Polar Surface Area: 49.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 509.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1