1-Benzyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one , CAS No.255870-00-9

CAS: 255870-00-9 Cat. No.: B996900 Molecular Weight: 435.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)C2(C3=CC=CC=C3N(C2=O)CC4=CC=CC=C4)C5=CC(=C(C=C5)O)C)O
• IUPAC Name: 1-benzyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one
• InChIKey: SCZMRGCHZCTHHC-UHFFFAOYSA-N
• INCHI: 1S/C29H25NO3/c1-19-16-22(12-14-26(19)31)29(23-13-15-27(32)20(2)17-23)24-10-6-7-11-25(24)30(28(29)33)18-21-8-4-3-5-9-21/h3-17,31-32H,18H2,1-2H3
• Molecular Weight: 435.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Ortho cresols Toluenes 1-hydroxy-2-unsubstituted benzenoids Tertiary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - O-cresol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Toluene - Benzenoid - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• 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: 435.500 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 435.183 Da
• Monoisotopic Mass: 435.183 Da
• Topological Polar Surface Area: 60.800 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 662.000
• 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