GRADE & PURITY ≥96%

Synonyms

Indomethacin sodium trihydrate | Indocin I.V. (TN) | INDOMETACIN SODIUM [MART.] | DTXSID00225256 | INDOMETACIN SODIUM [WHO-DD] | Q27236830 | INDOMETHACIN SODIUM [ORANGE BOOK] | 1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-, sodium salt,

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

Indomethacin (Indometacin) sodium hydrateis a potent, orally active COX1/2 inhibitor with IC50 values of 18 nM and 26 nM for COX-1 and COX-2, respectively. Indomethacin sodium hydrateis has anticancer activity and anti-infective activity. Indomethacin sodium hydrateis can be used for cancer, inflammation and viral infection research.

Specifications

Synonyms

Indomethacin sodium trihydrate | Indocin I.V. (TN) | INDOMETACIN SODIUM [MART.] | DTXSID00225256 | INDOMETACIN SODIUM [WHO-DD] | Q27236830 | INDOMETHACIN SODIUM [ORANGE BOOK] | 1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-, sodium salt,

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Action Type

INHIBITOR

Mechanism of action

Cyclooxygenase inhibitor

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)[O-].O.O.O.[Na+]
• IUPAC Name: sodium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate
• InChIKey: UHYAQBLOGVNWNT-UHFFFAOYSA-M
• INCHI: 1S/C19H16ClNO4.Na.3H2O/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);;3*1H2/q;+1;;;/p-1
• Isomeric SMILES: CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)[O-].O.O.O.[Na+]
• PubChem CID: 23674731
• Molecular Weight: 433.8

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 salts Azacyclic compounds Organic metal halides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organonitrogen compounds Organic oxides Carbonyl compounds Organic zwitterions Organic sodium salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoylindole - Indole-3-acetic acid derivative - Indolyl carboxylic acid derivative - Indolecarboxylic acid derivative - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-alkylindole - Indole - Benzoic acid or derivatives - Anisole - Phenol ether - Benzoyl - Halobenzene - Alkyl aryl ether - Chlorobenzene - Aryl halide - Substituted pyrrole - Aryl chloride - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Carboxylic acid salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic alkali metal salt - Azacycle - Ether - Organic metal halide - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organic zwitterion - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Organic oxygen 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

• Sensitivity: Light sensitive
• Molecular Weight: 433.800 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 433.09 Da
• Monoisotopic Mass: 433.09 Da
• Topological Polar Surface Area: 74.400 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 512.000
• 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: 5

XLogP3