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CHEBI:71026 - 2-demethylindomethacin

ChEBI IDCHEBI:71026
ChEBI Name2-demethylindomethacin
Stars
DefinitionIndole-3-acetic acid substituted on nitrogen with a 4-chlorobenzoyl group and at C-5 by a methoxy group.
Last Modified23 October 2014
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC18H14ClNO4
Net Charge0
Average Mass343.766
Monoisotopic Mass343.06114
SMILESCOc1ccc2c(c1)c(CC(=O)O)cn2C(=O)c1ccc(Cl)cc1
InChIInChI=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)
InChIKeyDHEMTWWLRLOBKI-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
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  Source
1-(4-chlorobenzoyl)-5-methoxy-1H-indole-3-acetic acidChEBI
2-des-methylindomethacinChEBI
2'-des-methyl indomethacinChEBI
Registry NumbersSources
Reaxys:440457Reaxys
Citations