CHEBI:184056 - Indomethacin heptyl ester

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Indomethacin heptyl ester
ChEBI ID CHEBI:184056
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H30ClNO4
Net Charge 0
Average Mass 455.980
Monoisotopic Mass 455.18634
InChI InChI=1S/C26H30ClNO4/c1-4-5-6-7-8-15-32-25(29)17-22-18(2)28(24-14-13-21(31-3)16-23(22)24)26(30)19-9-11-20(27)12-10-19/h9-14,16H,4-8,15,17H2,1-3H3
InChIKey PYBCHCVNKGZCOH-UHFFFAOYSA-N
SMILES ClC1=CC=C(C(=O)N2C(=C(C3=C2C=CC(OC)=C3)CC(OCCCCCCC)=O)C)C=C1
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in small intestine (BTO:0000651). of strain C57BL/6 Mouse [THESAURUS.OWL#C14424] See: MetaboLights Study
Nippostrongylus brasiliensis (NCBI:txid27835) Found in Whole Organism (THESAURUS.OWL#C13413). See: MetaboLights Study
ChEBI Ontology
Outgoing Indomethacin heptyl ester (CHEBI:184056) is a N-acylindole (CHEBI:75884)
IUPAC Name
heptyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
Manual Xref Database
8564762 ChemSpider
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