3-[(Z)-(2-aminophenyl)methylidene]-1H-indol-2-one , CAS No.17990-71-5

CAS: 17990-71-5 Cat. No.: Z1000287 Peso molecular: 236.27 PubChem CID: 1487754

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C(=C1)C=C2C3=CC=CC=C3NC2=O)N
• IUPAC Name: (3Z)-3-[(2-aminophenyl)methylidene]-1H-indol-2-one
• InChIKey: XVNZRLIIZWMRDT-XFXZXTDPSA-N
• INCHI: 1S/C15H12N2O/c16-13-7-3-1-5-10(13)9-12-11-6-2-4-8-14(11)17-15(12)18/h1-9H,16H2,(H,17,18)/b12-9-
• Isómeros SMILES: C1=CC=C(C(=C1)/C=C\2/C3=CC=CC=C3NC2=O)N
• PubChem CID: 1487754
• Peso molecular: 236.27

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Aniline and substituted anilines Secondary carboxylic acid amides Lactams Amino acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Primary amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 236.270 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 236.095 Da
• Monoisotopic Mass: 236.095 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 364.000
• 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