Talmetacin , CAS No.67489-39-8

CAS: 67489-39-8 Cat. No.: T1038224 Molecular Weight: 489.900

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4C5=CC=CC=C5C(=O)O4
• IUPAC Name: (3-oxo-1H-2-benzofuran-1-yl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
• InChIKey: XYRIRLDHOQSNLW-UHFFFAOYSA-N
• INCHI: 1S/C27H20ClNO6/c1-15-21(14-24(30)34-27-20-6-4-3-5-19(20)26(32)35-27)22-13-18(33-2)11-12-23(22)29(15)25(31)16-7-9-17(28)10-8-16/h3-13,27H,14H2,1-2H3
• Molecular Weight: 489.900

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: Indole-3-acetic acid derivatives Indolecarboxylic acids and derivatives Phthalides 3-alkylindoles 4-halobenzoic acids and derivatives Benzofuranones Anisoles Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Substituted pyrroles Aryl chlorides Dicarboxylic acids and derivatives Heteroaromatic compounds Lactones Carboxylic acid esters Oxacyclic compounds Acetals Azacyclic compounds Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoylindole - Indole-3-acetic acid derivative - Indolecarboxylic acid derivative - Indolyl carboxylic acid derivative - Isobenzofuranone - Benzofuranone - 3-alkylindole - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Phthalide - Indole - Isocoumaran - Benzoic acid or derivatives - Anisole - Benzoyl - Alkyl aryl ether - Halobenzene - Chlorobenzene - Aryl halide - Dicarboxylic acid or derivatives - Aryl chloride - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxylic acid ester - Lactone - Acetal - Carboxylic acid derivative - Azacycle - Oxacycle - Ether - Organohalogen compound - Organochloride - Carbonyl group - 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: 489.900 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 489.098 Da
• Monoisotopic Mass: 489.098 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 813.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1