Metabolite N-Desmethylzolmitriptan

Name
N-Desmethylzolmitriptan
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
UP93V5RS6K
CAS number
Not Available
Weight
Average: 273.336
Monoisotopic: 273.147726864
Chemical Formula
C15H19N3O2
InChI Key
QGGCHSMZXKNGCK-LBPRGKRZSA-N
InChI
InChI=1S/C15H19N3O2/c1-16-5-4-11-8-17-14-3-2-10(7-13(11)14)6-12-9-20-15(19)18-12/h2-3,7-8,12,16-17H,4-6,9H2,1H3,(H,18,19)/t12-/m0/s1
IUPAC Name
(4S)-4-({3-[2-(methylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one
SMILES
[H]N1C([H])=C(C2=C([H])C(=C([H])C([H])=C12)C([H])([H])[C@]1([H])N([H])C(=O)OC1([H])[H])C([H])([H])C([H])([H])NC([H])([H])[H]
Reactions
External Links
ChemSpider
155407
Predicted Properties
PropertyValueSource
Water Solubility0.116 mg/mLALOGPS
logP1.5ALOGPS
logP1.66ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)13.12ChemAxon
pKa (Strongest Basic)10.31ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area66.15 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity77.14 m3·mol-1ChemAxon
Polarizability29.81 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon