(4-Methoxyphenyl)(2-methyl-1H-indol-3-yl)methanone - ≥95% , CAS No.26211-90-5

CAS: 26211-90-5 Cat. No.: M1366323 Molecular Weight: 265.3 PubChem CID: 15573859

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C2=CC=CC=C2N1)C(=O)C3=CC=C(C=C3)OC
• IUPAC Name: (4-methoxyphenyl)-(2-methyl-1H-indol-3-yl)methanone
• InChIKey: QZVJIIKWCINHPD-UHFFFAOYSA-N
• INCHI: 1S/C17H15NO2/c1-11-16(14-5-3-4-6-15(14)18-11)17(19)12-7-9-13(20-2)10-8-12/h3-10,18H,1-2H3
• Isomeric SMILES: CC1=C(C2=CC=CC=C2N1)C(=O)C3=CC=C(C=C3)OC
• PubChem CID: 15573859
• Molecular Weight: 265.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Benzoylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoylindoles
• Alternative Parents: Aryl-phenylketones Indolecarboxylic acids and derivatives Indoles Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Substituted pyrroles Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoylindole - Aryl-phenylketone - Indolecarboxylic acid derivative - Indole - Phenoxy compound - Phenol ether - Aryl ketone - Methoxybenzene - Anisole - Benzoyl - Alkyl aryl ether - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Vinylogous amide - Pyrrole - Heteroaromatic compound - Ketone - Azacycle - Ether - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl 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: 265.310 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 265.11 Da
• Monoisotopic Mass: 265.11 Da
• Topological Polar Surface Area: 42.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 349.000
• 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