5-Chloro-3-(2-(furan-2-yl)-2-oxoethyl)-3-hydroxyindolin-2-one , CAS No.356099-55-3

CAS: 356099-55-3 Cat. No.: C1244941 Peso molecular: 291.68

Storage

Room temperature

Shipped In

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Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=COC(=C1)C(=O)CC2(C3=C(C=CC(=C3)Cl)NC2=O)O
• IUPAC Name: 5-chloro-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
• InChIKey: OSJMDKCPZXXNAG-UHFFFAOYSA-N
• INCHI: 1S/C14H10ClNO4/c15-8-3-4-10-9(6-8)14(19,13(18)16-10)7-11(17)12-2-1-5-20-12/h1-6,19H,7H2,(H,16,18)
• Peso molecular: 291.68

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: Aryl alkyl ketones Aryl chlorides Benzenoids Beta-hydroxy ketones Tertiary alcohols Furans Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Oxacyclic compounds Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Aryl alkyl ketone - Aryl ketone - Aryl chloride - Aryl halide - Beta-hydroxy ketone - Benzenoid - Furan - Heteroaromatic compound - Tertiary alcohol - Carboxamide group - Ketone - Secondary carboxylic acid amide - Lactam - Carboxylic acid derivative - Oxacycle - Azacycle - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Alcohol - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen 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: 291.680 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 291.03 Da
• Monoisotopic Mass: 291.03 Da
• Topological Polar Surface Area: 79.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 429.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1