(2E)-3-(1-methyl-1H-indol-3-yl)-1-phenylprop-2-en-1-one , CAS No.38470-65-4

CAS: 38470-65-4 Cat. No.: E935230 Peso molecular: 261.300

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN1C=C(C2=CC=CC=C21)/C=C/C(=O)C3=CC=CC=C3
• IUPAC Name: (E)-3-(1-methylindol-3-yl)-1-phenylprop-2-en-1-one
• InChIKey: CILQBPPLINUZPV-VAWYXSNFSA-N
• INCHI: 1S/C18H15NO/c1-19-13-15(16-9-5-6-10-17(16)19)11-12-18(20)14-7-3-2-4-8-14/h2-13H,1H3/b12-11+
• Peso molecular: 261.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles Benzoyl derivatives Aryl ketones N-methylpyrroles Heteroaromatic compounds Enones Acryloyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Benzoyl - Aryl ketone - Monocyclic benzene moiety - N-methylpyrrole - Substituted pyrrole - Benzenoid - Acryloyl-group - Pyrrole - Enone - Alpha,beta-unsaturated ketone - Heteroaromatic compound - Ketone - Azacycle - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• 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

Propiedades químicas y físicas

• Peso molecular: 261.300 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 261.115 Da
• Monoisotopic Mass: 261.115 Da
• Topological Polar Surface Area: 22.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 370.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1