Metabolite Deacyl indomethacin
- Name
- Deacyl indomethacin
- Description
- Not Available
- Structure
- Synonyms
- 5-Methoxy-methylindoleacetic acid
- UNII
- KY9AD0AQM0
- CAS number
- 2882-15-7
- Weight
- Average: 219.2365
Monoisotopic: 219.089543287 - Chemical Formula
- C12H13NO3
- InChI Key
- TXWGINUZLBAKDF-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H13NO3/c1-7-9(6-12(14)15)10-5-8(16-2)3-4-11(10)13-7/h3-5,13H,6H2,1-2H3,(H,14,15)
- IUPAC Name
- 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
- SMILES
- COC1=CC2=C(NC(C)=C2CC(O)=O)C=C1
- Reactions
- Indomethacin Deacyl indomethacin
- Deacyl indomethacin O-Desmethyl-N-deschlorobenzoyl indomethacin
- Indomethacin Deacyl indomethacin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 158.6052069 predictedDarkChem Lite v0.1.0 [M-H]- 158.9929069 predictedDarkChem Lite v0.1.0 [M-H]- 158.6052069 predictedDarkChem Lite v0.1.0 [M-H]- 158.9929069 predictedDarkChem Lite v0.1.0 [M-H]- 147.9044 predictedDeepCCS 1.0 (2019) [M-H]- 147.9044 predictedDeepCCS 1.0 (2019) [M+H]+ 159.5672069 predictedDarkChem Lite v0.1.0 [M+H]+ 159.4536069 predictedDarkChem Lite v0.1.0 [M+H]+ 159.5672069 predictedDarkChem Lite v0.1.0 [M+H]+ 159.4536069 predictedDarkChem Lite v0.1.0 [M+H]+ 150.2624 predictedDeepCCS 1.0 (2019) [M+H]+ 150.2624 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.1759069 predictedDarkChem Lite v0.1.0 [M+Na]+ 159.1569069 predictedDarkChem Lite v0.1.0 [M+Na]+ 159.1759069 predictedDarkChem Lite v0.1.0 [M+Na]+ 159.1569069 predictedDarkChem Lite v0.1.0 [M+Na]+ 156.35555 predictedDeepCCS 1.0 (2019) [M+Na]+ 156.35555 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013988
- ChemSpider
- 68635
- BindingDB
- 50427655
- ChEMBL
- CHEMBL1058
- ZINC
- ZINC000000056398
- Predicted Properties
Property Value Source Water Solubility 0.374 mg/mL ALOGPS logP 1.93 ALOGPS logP 1.75 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 4.38 Chemaxon pKa (Strongest Basic) -4.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 62.32 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 60.06 m3·mol-1 Chemaxon Polarizability 23.06 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon