[1-(4-methylbenzyl)-1H-indol-3-yl]methanol , CAS No.664317-83-3

CAS: 664317-83-3 Cat. No.: M996702 Peso molecular: 251.33 PubChem CID: 900428

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)CO
• IUPAC Name: [1-[(4-methylphenyl)methyl]indol-3-yl]methanol
• InChIKey: ZRWCGJOQBCKMTO-UHFFFAOYSA-N
• INCHI: 1S/C17H17NO/c1-13-6-8-14(9-7-13)10-18-11-15(12-19)16-4-2-3-5-17(16)18/h2-9,11,19H,10,12H2,1H3
• Isómeros SMILES: CC1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)CO
• PubChem CID: 900428
• Peso molecular: 251.33

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: 3-alkylindoles Toluenes Substituted pyrroles Heteroaromatic compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - 3-alkylindole - Indole - Toluene - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Azacycle - Alcohol - Aromatic alcohol - Hydrocarbon derivative - Organopnictogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - 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: 251.320 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 251.131 Da
• Monoisotopic Mass: 251.131 Da
• Topological Polar Surface Area: 25.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 285.000
• 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