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Indometacin-iso-propyl ester

View entire compound with spectra: 1 NMR, and 1 MS (GC)

Indometacin-iso-propyl ester
SpectraBase Compound ID BOmyMSQTOWb
InChI InChI=1S/C22H22ClNO4/c1-13(2)28-21(25)12-18-14(3)24(20-10-9-17(27-4)11-19(18)20)22(26)15-5-7-16(23)8-6-15/h5-11,13H,12H2,1-4H3
InChIKey YCIPLRSQHFHPRU-UHFFFAOYSA-N
Mol Weight 399.87 g/mol
Molecular Formula C22H22ClNO4
Exact Mass 399.123736 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BJNk8kmb06u
Name Indometacin-iso-propyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 399.123735888 u
Formula C22H22ClNO4
InChI InChI=1S/C22H22ClNO4/c1-13(2)28-21(25)12-18-14(3)24(20-10-9-17(27-4)11-19(18)20)22(26)15-5-7-16(23)8-6-15/h5-11,13H,12H2,1-4H3
InChIKey YCIPLRSQHFHPRU-UHFFFAOYSA-N
Molecular Weight 399.874 g/mol
SMILES C=12N(C(=C(C2=CC(=CC1)OC)CC(OC(C)C)=O)C)C(C=1C=CC(=CC1)Cl)=O