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Indomethacin, pentyl ester

View entire compound with spectra: 1 NMR

Indomethacin, pentyl ester
SpectraBase Compound ID B2t2ARvly5f
InChI InChI=1S/C24H26ClNO4/c1-4-5-6-13-30-23(27)15-20-16(2)26(22-12-11-19(29-3)14-21(20)22)24(28)17-7-9-18(25)10-8-17/h7-12,14H,4-6,13,15H2,1-3H3
InChIKey QTYWTQHCPSOERT-UHFFFAOYSA-N
Mol Weight 427.93 g/mol
Molecular Formula C24H26ClNO4
Exact Mass 427.155036 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KzUab2dDJoJ
Name Indomethacin, pentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 427.155036017 u
Formula C24H26ClNO4
InChI InChI=1S/C24H26ClNO4/c1-4-5-6-13-30-23(27)15-20-16(2)26(22-12-11-19(29-3)14-21(20)22)24(28)17-7-9-18(25)10-8-17/h7-12,14H,4-6,13,15H2,1-3H3
InChIKey QTYWTQHCPSOERT-UHFFFAOYSA-N
Molecular Weight 427.928 g/mol
SMILES C1=CC2=C(C=C1OC)C(CC(=O)OCCCCC)=C(N2C(=O)C1=CC=C(C=C1)Cl)C