Metabolite Indole ethyl alcohol zolmitriptan derivative
- Name
- Indole ethyl alcohol zolmitriptan derivative
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 260.293
Monoisotopic: 260.116092383 - Chemical Formula
- C14H16N2O3
- InChI Key
- CJBPKHXJBNQNGY-NSHDSACASA-N
- InChI
- InChI=1S/C14H16N2O3/c17-4-3-10-7-15-13-2-1-9(6-12(10)13)5-11-8-19-14(18)16-11/h1-2,6-7,11,15,17H,3-5,8H2,(H,16,18)/t11-/m0/s1
- IUPAC Name
- (4S)-4-{[3-(2-hydroxyethyl)-1H-indol-5-yl]methyl}-1,3-oxazolidin-2-one
- SMILES
- OCCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12
- Reactions
- Zolmitriptan N-Desmethylzolmitriptan
- N-Desmethylzolmitriptan Indole ethyl alcohol zolmitriptan derivative
- Indole ethyl alcohol zolmitriptan derivative Indole acetic acid zolmitriptan derivative
- N-Desmethylzolmitriptan Indole ethyl alcohol zolmitriptan derivative
- Zolmitriptan N-Desmethylzolmitriptan
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 160.9673 predictedDeepCCS 1.0 (2019) [M+H]+ 163.3253 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.41846 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 9000526
- Predicted Properties
Property Value Source Water Solubility 0.214 mg/mL ALOGPS logP 1.27 ALOGPS logP 1.33 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 13.1 Chemaxon pKa (Strongest Basic) -2.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 74.35 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 70.71 m3·mol-1 Chemaxon Polarizability 27.27 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