methyl 1-(4-chlorobenzoyl)-1H-indole-3-carboxylate - ≥97% , CAS No.420811-32-1

CAS: 420811-32-1 Cat. No.: M973506 Molecular Weight: 313.700

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CN(C2=CC=CC=C21)C(=O)C3=CC=C(C=C3)Cl
• IUPAC Name: methyl 1-(4-chlorobenzoyl)indole-3-carboxylate
• InChIKey: XOVMPUKIBJYVAQ-UHFFFAOYSA-N
• INCHI: 1S/C17H12ClNO3/c1-22-17(21)14-10-19(15-5-3-2-4-13(14)15)16(20)11-6-8-12(18)9-7-11/h2-10H,1H3
• Molecular Weight: 313.700

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: Indolecarboxylic acids and derivatives 4-halobenzoic acids and derivatives Indoles Pyrrole carboxylic acids and derivatives Benzoyl derivatives Chlorobenzenes Substituted pyrroles Aryl chlorides Vinylogous amides Heteroaromatic compounds Methyl esters Azacyclic compounds Monocarboxylic acids and derivatives Organochlorides Hydrocarbon derivatives Organopnictogen compounds Organonitrogen compounds Organooxygen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoylindole - Indolecarboxylic acid derivative - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzoic acid or derivatives - Indole - Benzoyl - Pyrrole-3-carboxylic acid or derivatives - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Pyrrole - Methyl ester - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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: 313.700 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 313.051 Da
• Monoisotopic Mass: 313.051 Da
• Topological Polar Surface Area: 48.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 434.000
• 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