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Indomethacin, dodecyl ester

View entire compound with spectra: 1 NMR

Indomethacin, dodecyl ester
SpectraBase Compound ID 4Uuy0iKCnEU
InChI InChI=1S/C31H40ClNO4/c1-4-5-6-7-8-9-10-11-12-13-20-37-30(34)22-27-23(2)33(29-19-18-26(36-3)21-28(27)29)31(35)24-14-16-25(32)17-15-24/h14-19,21H,4-13,20,22H2,1-3H3
InChIKey XEIHSUXATJOSIK-UHFFFAOYSA-N
Mol Weight 526.1 g/mol
Molecular Formula C31H40ClNO4
Exact Mass 525.264586 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JeJmheRlZ2q
Name Indomethacin, dodecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 525.264586468 u
Formula C31H40ClNO4
InChI InChI=1S/C31H40ClNO4/c1-4-5-6-7-8-9-10-11-12-13-20-37-30(34)22-27-23(2)33(29-19-18-26(36-3)21-28(27)29)31(35)24-14-16-25(32)17-15-24/h14-19,21H,4-13,20,22H2,1-3H3
InChIKey XEIHSUXATJOSIK-UHFFFAOYSA-N
Molecular Weight 526.117 g/mol
SMILES C1=CC2=C(C=C1OC)C(CC(=O)OCCCCCCCCCCCC)=C(N2C(=O)C1=CC=C(C=C1)Cl)C