Metabolite 3‐(5‐([(3Z)‐5‐hydroxy‐2‐oxo‐2,3‐dihydro‐1H‐indol‐3‐ylidene]methyl)‐2,4‐dimethyl‐1H‐pyrrol‐3‐yl)propanoic acid
- Name
- 3‐(5‐([(3Z)‐5‐hydroxy‐2‐oxo‐2,3‐dihydro‐1H‐indol‐3‐ylidene]methyl)‐2,4‐dimethyl‐1H‐pyrrol‐3‐yl)propanoic acid
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 6PSK8D7DFR
- CAS number
- Not Available
- Weight
- Average: 326.352
Monoisotopic: 326.126657068 - Chemical Formula
- C18H18N2O4
- InChI Key
- APJYZRJDCRLKDI-ZSOIEALJSA-N
- InChI
- InChI=1S/C18H18N2O4/c1-9-12(4-6-17(22)23)10(2)19-16(9)8-14-13-7-11(21)3-5-15(13)20-18(14)24/h3,5,7-8,19,21H,4,6H2,1-2H3,(H,20,24)(H,22,23)/b14-8-
- IUPAC Name
- 3-(5-{[(3Z)-5-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrol-3-yl)propanoic acid
- SMILES
- [H]OC(=O)C([H])([H])C([H])([H])C1=C(N([H])C(\C([H])=C2/C(=O)N([H])C3=C([H])C([H])=C(O)C([H])=C23)=C1C([H])([H])[H])C([H])([H])[H]
- Reactions
- Orantinib 3‐(5‐([(3Z)‐5‐hydroxy‐2‐oxo‐2,3‐dihydro‐1H‐indol‐3‐ylidene]methyl)‐2,4‐dimethyl‐1H‐pyrrol‐3‐yl)propanoic acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 186.57188 predictedDeepCCS 1.0 (2019) [M+H]+ 188.85017 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.76271 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.245 mg/mL ALOGPS logP 2.04 ALOGPS logP 2.76 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 4.15 Chemaxon pKa (Strongest Basic) -2.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 102.42 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 92.45 m3·mol-1 Chemaxon Polarizability 35.43 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