CHEBI:71026 - 2-demethylindomethacin

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ChEBI Name 2-demethylindomethacin
ChEBI ID CHEBI:71026
Definition Indole-3-acetic acid substituted on nitrogen with a 4-chlorobenzoyl group and at C-5 by a methoxy group.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C18H14ClNO4
Net Charge 0
Average Mass 343.76100
Monoisotopic Mass 343.06114
InChI InChI=1S/C18H14ClNO4/c1-24-14-6-7-16-15(9-14)12(8-17(21)22)10-20(16)18(23)11-2-4-13(19)5-3-11/h2-7,9-10H,8H2,1H3,(H,21,22)
InChIKey DHEMTWWLRLOBKI-UHFFFAOYSA-N
SMILES COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c1ccc(Cl)cc1
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 2-demethylindomethacin (CHEBI:71026) is a N-acylindole (CHEBI:75884)
2-demethylindomethacin (CHEBI:71026) is a indole-3-acetic acids (CHEBI:24803)
2-demethylindomethacin (CHEBI:71026) is a monochlorobenzenes (CHEBI:83403)
IUPAC Name
[1-(4-chlorobenzoyl)-5-methoxy-1H-indol-3-yl]acetic acid
Synonyms Sources
1-(4-chlorobenzoyl)-5-methoxy-1H-indole-3-acetic acid ChEBI
2'-des-methyl indomethacin ChEBI
2-des-methylindomethacin ChEBI
Registry Number Type Source
440457 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
21405086 PubMed citation Europe PMC
509935 PubMed citation Europe PMC
Last Modified
23 October 2014