Metabolite 5-Hydroxyindomethacin
- Name
- 5-Hydroxyindomethacin
- Description
- Not Available
- Structure
- Synonyms
- O-Desmethylindomethacin
- UNII
- K89VS3UAD8
- CAS number
- 2504-32-7
- Weight
- Average: 343.761
Monoisotopic: 343.061135648 - Chemical Formula
- C18H14ClNO4
- InChI Key
- KMLNWQPYFBIALN-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H14ClNO4/c1-10-14(9-17(22)23)15-8-13(21)6-7-16(15)20(10)18(24)11-2-4-12(19)5-3-11/h2-8,21H,9H2,1H3,(H,22,23)
- IUPAC Name
- 2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methyl-1H-indol-3-yl]acetic acid
- SMILES
- CC1=C(CC(O)=O)C2=C(C=CC(O)=C2)N1C(=O)C1=CC=C(Cl)C=C1
- Reactions
- Indomethacin 5-Hydroxyindomethacin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 185.0297951 predictedDarkChem Lite v0.1.0 [M-H]- 178.96925 predictedDeepCCS 1.0 (2019) [M+H]+ 184.4008951 predictedDarkChem Lite v0.1.0 [M+H]+ 181.32726 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.6570951 predictedDarkChem Lite v0.1.0 [M+Na]+ 188.47388 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060545
- ChemSpider
- 140385
- BindingDB
- 50029074
- ChEMBL
- CHEMBL800
- ZINC
- ZINC000006068955
- Predicted Properties
Property Value Source Water Solubility 0.0146 mg/mL ALOGPS logP 3.59 ALOGPS logP 3.38 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 3.72 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 79.53 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 90.33 m3·mol-1 Chemaxon Polarizability 34.8 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon