1-(4-Hydroxybenzyl)-2-(4-hydroxyphenyl)-3-methyl-1h-indol-5-ol - ≥97% , CAS No.104599-10-2

CAS: 104599-10-2 Cat. No.: H1020601 Molecular Weight: 345.39 PubChem CID: 13735100

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)O)C4=CC=C(C=C4)O
• IUPAC Name: 2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methyl]-3-methylindol-5-ol
• InChIKey: JPMOCTUKPAGCTC-UHFFFAOYSA-N
• INCHI: 1S/C22H19NO3/c1-14-20-12-19(26)10-11-21(20)23(13-15-2-6-17(24)7-3-15)22(14)16-4-8-18(25)9-5-16/h2-12,24-26H,13H2,1H3
• Isomeric SMILES: CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)O)C4=CC=C(C=C4)O
• PubChem CID: 13735100
• Molecular Weight: 345.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-phenylindoles
• Alternative Parents: Phenylpyrroles N-alkylindoles Hydroxyindoles 3-methylindoles 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylindole - 2-phenylpyrrole - 3-alkylindole - Hydroxyindole - N-alkylindole - 3-methylindole - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with 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

Chemical and Physical Properties

• Molecular Weight: 345.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 345.136 Da
• Monoisotopic Mass: 345.136 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 456.000
• 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