Indomethacin-d4 - ≥99% , CAS No.87377-08-0

CAS: 87377-08-0 Cat. No.: I958105 Molecular Weight: 361.81 PubChem CID: 45039565

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O
• IUPAC Name: 2-[1-(4-chloro-2,3,5,6-tetradeuteriobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
• InChIKey: CGIGDMFJXJATDK-LNFUJOGGSA-N
• INCHI: 1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)/i3D,4D,5D,6D
• PubChem CID: 45039565
• Molecular Weight: 361.81

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 Aryl chlorides Substituted pyrroles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Organonitrogen compounds Carbonyl compounds Organic oxides Organochlorides Hydrocarbon derivatives
• 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 - Benzoic acid or derivatives - Indole - Anisole - Benzoyl - Phenol ether - Chlorobenzene - Alkyl aryl ether - Halobenzene - Substituted pyrrole - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Pyrrole - Heteroaromatic compound - Azacycle - Carboxylic acid - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organochloride - 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: 361.800 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 361.102 Da
• Monoisotopic Mass: 361.102 Da
• Topological Polar Surface Area: 68.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 506.000
• Isotope Atom Count: 4
• 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