3-(1-ethyl-2-phenyl-1H-indol-3-yl)-3-oxopropanenitrile , CAS No.729561-84-6

CAS: 729561-84-6 Cat. No.: E994529 Molecular Weight: 288.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCN1C2=CC=CC=C2C(=C1C3=CC=CC=C3)C(=O)CC#N
• IUPAC Name: 3-(1-ethyl-2-phenylindol-3-yl)-3-oxopropanenitrile
• InChIKey: AHBCWBZOKBZEMN-UHFFFAOYSA-N
• INCHI: 1S/C19H16N2O/c1-2-21-16-11-7-6-10-15(16)18(17(22)12-13-20)19(21)14-8-4-3-5-9-14/h3-11H,2,12H2,1H3
• Molecular Weight: 288.300

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 N-alkylindoles Aryl alkyl ketones Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylindole - 2-phenylpyrrole - N-alkylindole - Aryl ketone - Aryl alkyl ketone - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Vinylogous amide - Ketone - Nitrile - Carbonitrile - Azacycle - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - 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: 288.300 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 288.126 Da
• Monoisotopic Mass: 288.126 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 446.000
• 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