Metabolite N-Desmethyleletriptan
- Name
- N-Desmethyleletriptan
- Description
- Not Available
- Structure
- Synonyms
- N-Desmethyl eletriptan
- External IDs
- UK-135,800
- UNII
- 6MOZ326Q5L
- CAS number
- 153525-55-4
- Weight
- Average: 368.492
Monoisotopic: 368.155848712 - Chemical Formula
- C21H24N2O2S
- InChI Key
- HHTDENYTSCXDFO-GOSISDBHSA-N
- InChI
- InChI=1S/C21H24N2O2S/c24-26(25,19-6-2-1-3-7-19)12-10-16-8-9-21-20(13-16)17(15-23-21)14-18-5-4-11-22-18/h1-3,6-9,13,15,18,22-23H,4-5,10-12,14H2/t18-/m1/s1
- IUPAC Name
- 5-[2-(benzenesulfonyl)ethyl]-3-{[(2R)-pyrrolidin-2-yl]methyl}-1H-indole
- SMILES
- O=S(=O)(CCC1=CC2=C(NC=C2C[C@H]2CCCN2)C=C1)C1=CC=CC=C1
- Reactions
- Eletriptan N-Desmethyleletriptan
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 204.3758081 predictedDarkChem Lite v0.1.0 [M-H]- 176.46463 predictedDeepCCS 1.0 (2019) [M+H]+ 205.6350081 predictedDarkChem Lite v0.1.0 [M+H]+ 178.82265 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.1637081 predictedDarkChem Lite v0.1.0 [M+Na]+ 185.71225 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013919
- ChemSpider
- 18858046
- ChEBI
- 175736
- ZINC
- ZINC000077287124
- Predicted Properties
Property Value Source Water Solubility 0.00183 mg/mL ALOGPS logP 3.13 ALOGPS logP 3.39 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 16.56 Chemaxon pKa (Strongest Basic) 11.27 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 61.96 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 105.65 m3·mol-1 Chemaxon Polarizability 40.89 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon