N-Ethyl-alpha-oxo-2-phenyl-1H-indole-3-acetamide - ≥90% , CAS No.477872-06-3

CAS: 477872-06-3 Cat. No.: N981766 Molecular Weight: 292.34 PubChem CID: 3819583

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CCNC(=O)C(=O)C1=C(NC2=CC=CC=C21)C3=CC=CC=C3
• IUPAC Name: N-ethyl-2-oxo-2-(2-phenyl-1H-indol-3-yl)acetamide
• InChIKey: CEKVDQYKMKPHTG-UHFFFAOYSA-N
• INCHI: 1S/C18H16N2O2/c1-2-19-18(22)17(21)15-13-10-6-7-11-14(13)20-16(15)12-8-4-3-5-9-12/h3-11,20H,2H2,1H3,(H,19,22)
• Isomeric SMILES: CCNC(=O)C(=O)C1=C(NC2=CC=CC=C21)C3=CC=CC=C3
• PubChem CID: 3819583
• Molecular Weight: 292.34

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-phenylindoles
• Alternative Parents: Phenylpyrroles Aryl ketones Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylindole - 2-phenylpyrrole - Aryl ketone - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Ketone - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl 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: 292.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 292.121 Da
• Monoisotopic Mass: 292.121 Da
• Topological Polar Surface Area: 62.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 417.000
• 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