Indomethacin ethyl ester - ≥95% , CAS No.16401-99-3

CAS: 16401-99-3 Cat. No.: I1301931 Molecular Weight: 385.84 PubChem CID: 27861

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CC1=C(N(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl)C
• IUPAC Name: ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
• InChIKey: COIRSVPTDJIIKY-UHFFFAOYSA-N
• INCHI: 1S/C21H20ClNO4/c1-4-27-20(24)12-17-13(2)23(19-10-9-16(26-3)11-18(17)19)21(25)14-5-7-15(22)8-6-14/h5-11H,4,12H2,1-3H3
• Isomeric SMILES: CCOC(=O)CC1=C(N(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl)C
• PubChem CID: 27861
• Molecular Weight: 385.84

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 3-alkylindoles 4-halobenzoic acids and derivatives Anisoles Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Substituted pyrroles Aryl chlorides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organopnictogen compounds Organic oxides Organochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoylindole - Indole-3-acetic acid derivative - Indolecarboxylic acid derivative - Indolyl carboxylic acid derivative - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-alkylindole - Indole - Benzoic acid or derivatives - Anisole - Benzoyl - Chlorobenzene - Alkyl aryl ether - Halobenzene - Benzenoid - Substituted pyrrole - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Carboxylic acid ester - Carboxylic acid derivative - Ether - Azacycle - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen 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: 385.800 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 385.108 Da
• Monoisotopic Mass: 385.108 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 534.000
• 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