Metabolite 2-OH-almotriptan
- Name
- 2-OH-almotriptan
- Description
- Not Available
- Structure
Structure for 2-OH-almotriptan
- Synonyms
- Not Available
- UNII
- N6TR3763RN
- CAS number
- Not Available
- Weight
- Average: 351.47
Monoisotopic: 351.161662851 - Chemical Formula
- C17H25N3O3S
- InChI Key
- UYQQYVHESFAATL-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H25N3O3S/c1-19(2)9-7-14-11-18-16-6-5-13(10-15(14)16)12-24(22,23)20-8-3-4-17(20)21/h5-6,10-11,17-18,21H,3-4,7-9,12H2,1-2H3
- IUPAC Name
- 1-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methanesulfonyl)pyrrolidin-2-ol
- SMILES
- [H]N1C([H])=C(C2=C1C([H])=C([H])C(=C2[H])C([H])([H])S(=O)(=O)N1C([H])([H])C([H])([H])C([H])([H])C1([H])O)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.0179 predictedDeepCCS 1.0 (2019) [M+H]+ 181.74161 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.07057 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.436 mg/mL ALOGPS logP 1.19 ALOGPS logP 0.93 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 12.91 Chemaxon pKa (Strongest Basic) 9.55 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 76.64 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 95.66 m3·mol-1 Chemaxon Polarizability 38.06 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