(3Z)-3-(2-oxo-2-phenylethylidene)-1,3-dihydro-2H-indol-2-one , CAS No.34880-79-0

CAS: 34880-79-0 Cat. No.: Z1289934 Molecular Weight: 249.26

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)/C=C\2/C3=CC=CC=C3NC2=O
• IUPAC Name: (3Z)-3-phenacylidene-1H-indol-2-one
• InChIKey: HYHFPMWIIOXTBM-RAXLEYEMSA-N
• INCHI: 1S/C16H11NO2/c18-15(11-6-2-1-3-7-11)10-13-12-8-4-5-9-14(12)17-16(13)19/h1-10H,(H,17,19)/b13-10-
• Molecular Weight: 249.26

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Benzoyl derivatives Aryl ketones Enones Acryloyl compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Benzoyl - Aryl ketone - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Enone - Carboxamide group - Secondary carboxylic acid amide - Ketone - Lactam - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
• 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: 249.260 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 249.079 Da
• Monoisotopic Mass: 249.079 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 407.000
• 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