2-chloro-2,2-difluoro-1-(1-methyl-1H-indol-3-yl)-1-ethanone , CAS No.478079-31-1

CAS: 478079-31-1 Cat. No.: C1295296 Peso molecular: 243.64 Número EC: 195-462-4 PubChem CID: 3779276

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CN1C=C(C2=CC=CC=C21)C(=O)C(F)(F)Cl
• IUPAC Name: 2-chloro-2,2-difluoro-1-(1-methylindol-3-yl)ethanone
• InChIKey: NSZCOLISWPDZQK-UHFFFAOYSA-N
• INCHI: 1S/C11H8ClF2NO/c1-15-6-8(10(16)11(12,13)14)7-4-2-3-5-9(7)15/h2-6H,1H3
• Isómeros SMILES: CN1C=C(C2=CC=CC=C21)C(=O)C(F)(F)Cl
• PubChem CID: 3779276
• Peso molecular: 243.64

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 Aryl alkyl ketones N-methylpyrroles Benzenoids Vinylogous amides Heteroaromatic compounds Alpha-chloroketones Azacyclic compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Aryl ketone - Aryl alkyl ketone - N-methylpyrrole - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Alpha-haloketone - Vinylogous amide - Pyrrole - Alpha-chloroketone - Ketone - Azacycle - Alkyl fluoride - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Alkyl chloride - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Alkyl halide - 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: 243.630 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 243.026 Da
• Monoisotopic Mass: 243.026 Da
• Topological Polar Surface Area: 22.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 298.000
• 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