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Indomethacin, decyl ester

View entire compound with spectra: 1 NMR

Indomethacin, decyl ester
SpectraBase Compound ID 23JFiqUKDFF
InChI InChI=1S/C29H36ClNO4/c1-4-5-6-7-8-9-10-11-18-35-28(32)20-25-21(2)31(27-17-16-24(34-3)19-26(25)27)29(33)22-12-14-23(30)15-13-22/h12-17,19H,4-11,18,20H2,1-3H3
InChIKey NABWIFYVRDPOTG-UHFFFAOYSA-N
Mol Weight 498.1 g/mol
Molecular Formula C29H36ClNO4
Exact Mass 497.233286 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CngflgETZe0
Name Indomethacin, decyl ester
Comments Computed using HOSE algorithm
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Exact Mass 497.233286339 u
Formula C29H36ClNO4
InChI InChI=1S/C29H36ClNO4/c1-4-5-6-7-8-9-10-11-18-35-28(32)20-25-21(2)31(27-17-16-24(34-3)19-26(25)27)29(33)22-12-14-23(30)15-13-22/h12-17,19H,4-11,18,20H2,1-3H3
InChIKey NABWIFYVRDPOTG-UHFFFAOYSA-N
Molecular Weight 498.063 g/mol
SMILES C1=CC2=C(C=C1OC)C(CC(=O)OCCCCCCCCCC)=C(N2C(=O)C1=CC=C(C=C1)Cl)C