N-Desmethyleletriptan (CHEM021997)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:17:41 UTC
Update Date2016-11-09 01:17:24 UTC
Accession NumberCHEM021997
Identification
Common NameN-Desmethyleletriptan
ClassSmall Molecule
DescriptionN-Desmethyleletriptan is only found in individuals that have used or taken Eletriptan. N-Desmethyleletriptan is a metabolite of Eletriptan. N-desmethyleletriptan belongs to the family of Indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
Contaminant Sources
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
DETT CPDHMDB
N-Desmethyl eletriptanHMDB
5-[2-(Benzenesulphonyl)ethyl]-3-{[(2R)-pyrrolidin-2-yl]methyl}-1H-indoleGenerator
Chemical FormulaC21H24N2O2S
Average Molecular Mass368.492 g/mol
Monoisotopic Mass368.156 g/mol
CAS Registry NumberNot Available
IUPAC Name5-[2-(benzenesulfonyl)ethyl]-3-[(2R)-pyrrolidin-2-ylmethyl]-1H-indole
Traditional Name5-[2-(benzenesulfonyl)ethyl]-3-[(2R)-pyrrolidin-2-ylmethyl]-1H-indole
SMILESO=S(=O)(CCC1=CC2=C(NC=C2C[C@H]2CCCN2)C=C1)C1=CC=CC=C1
InChI IdentifierInChI=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
InChI KeyHHTDENYTSCXDFO-GOSISDBHSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct Parent3-alkylindoles
Alternative Parents
Substituents
  • 3-alkylindole
  • Benzenesulfonyl group
  • Aralkylamine
  • Monocyclic benzene moiety
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Pyrrolidine
  • Sulfone
  • Sulfonyl
  • Heteroaromatic compound
  • Secondary aliphatic amine
  • Secondary amine
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Amine
  • Organosulfur compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0018 g/LALOGPS
logP3.13ALOGPS
logP3.39ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)17.11ChemAxon
pKa (Strongest Basic)11.09ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area61.96 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity105.65 m³·mol⁻¹ChemAxon
Polarizability40.89 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-024i-9251000000-b00779e440bb76607effSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0419000000-21c2cb18404acd47eb7bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00r6-5669000000-d892d91b1a7f8be332bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-9501000000-643098e6806c62252a5aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0309000000-d034d185a37f043b5a01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kf-2966000000-f75816bde4e3bf29300cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9710000000-9951086d64f32a9f4c03Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-d8c8808519c1190c876eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-044i-3797000000-8fc225d146e627451eeeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-4922000000-5665fc53c6f2afabbc3bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-9179557e5fb254a8c5e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0339000000-2b83da08cdc2dcb98298Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0296-2901000000-8e230ef0475d314fe5aeSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0013919
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID18858046
ChEBI IDNot Available
PubChem Compound ID22873800
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available