1-(4-Fluorophenyl)-4-(8-fluoro-1,3,4,5-tetrahydro-2h-pyrido[4,3-b]indol-2-yl)butan-1-one , CAS No.31540-62-2

CAS: 31540-62-2 Cat. No.: F1043212 Número EC: 250-688-3 PubChem CID: 24213095

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CN(CC2=C1NC3=C2C=C(C=C3)F)CCCC(=O)C4=CC=C(C=C4)F.Cl
• IUPAC Name: 1-(4-fluorophenyl)-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one;hydrochloride
• InChIKey: LGNFRLBPCVLGOB-UHFFFAOYSA-N
• INCHI: 1S/C21H20F2N2O.ClH/c22-15-5-3-14(4-6-15)21(26)2-1-10-25-11-9-20-18(13-25)17-12-16(23)7-8-19(17)24-20;/h3-8,12,24H,1-2,9-11,13H2;1H
• Isómeros SMILES: C1CN(CC2=C1NC3=C2C=C(C=C3)F)CCCC(=O)C4=CC=C(C=C4)F.Cl
• CAS alternativo: 31540-62-2
• PubChem CID: 24213095

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylbutylamines Butyrophenones 3-alkylindoles Aryl alkyl ketones Benzoyl derivatives Aralkylamines Fluorobenzenes Aryl fluorides Gamma-amino ketones Pyrroles Heteroaromatic compounds Trialkylamines Azacyclic compounds Organic chloride salts Organopnictogen compounds Organic oxides Organic zwitterions Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Phenylbutylamine - 3-alkylindole - Indole - Indole or derivatives - Benzoyl - Aryl alkyl ketone - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Gamma-aminoketone - Benzenoid - Pyrrole - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Organic salt - Organohalogen compound - Organofluoride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organic chloride salt - Organic zwitterion - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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: 354.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 354.154 Da
• Monoisotopic Mass: 354.154 Da
• Topological Polar Surface Area: 36.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 494.000
• 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