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Indomethacin, undecyl ester

View entire compound with spectra: 1 NMR

Indomethacin, undecyl ester
SpectraBase Compound ID 4oLyi4Nf4Ld
InChI InChI=1S/C30H38ClNO4/c1-4-5-6-7-8-9-10-11-12-19-36-29(33)21-26-22(2)32(28-18-17-25(35-3)20-27(26)28)30(34)23-13-15-24(31)16-14-23/h13-18,20H,4-12,19,21H2,1-3H3
InChIKey IIAFIQIHVZLLEV-UHFFFAOYSA-N
Mol Weight 512.1 g/mol
Molecular Formula C30H38ClNO4
Exact Mass 511.248936 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3JyXtDuSUi1
Name Indomethacin, undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 511.248936404 u
Formula C30H38ClNO4
InChI InChI=1S/C30H38ClNO4/c1-4-5-6-7-8-9-10-11-12-19-36-29(33)21-26-22(2)32(28-18-17-25(35-3)20-27(26)28)30(34)23-13-15-24(31)16-14-23/h13-18,20H,4-12,19,21H2,1-3H3
InChIKey IIAFIQIHVZLLEV-UHFFFAOYSA-N
Molecular Weight 512.090 g/mol
SMILES C1=CC2=C(C=C1OC)C(CC(=O)OCCCCCCCCCCC)=C(N2C(=O)C1=CC=C(C=C1)Cl)C