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

CAS: 664317-83-3 Cat. No.: M996702 Molecular Weight: 251.33 PubChem CID: 900428

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CC1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)CO
• PubChem CID: 900428
• Molecular Weight: 251.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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