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N-desmethyl Eletriptan

CAT: 0931-T35715Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T35715Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
153525-55-4
Target
Others, Cytochromes P450
Related Pathways
Metabolism, Others
Bioactivity
N-Desmethyl Eletriptan, a metabolite of eletriptan, is primarily formed from eletriptan by the cytochrome P450 (CYP) isoform CYP3A4 in human liver microsomes.
Smiles
O=S(=O)(CCc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccccc1
Molecular Formula
C21H24N2O2S
Molecular Weight
368.5
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-Desmethyl eletriptan

N-Desmethyleletriptan is a member of indoles.

CAS Number153525-55-4
PubChem CID22873800
IUPAC Name5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole
Molecular FormulaC21H24N2O2S
Molecular Weight368.5
XLogP3.6
Topological Polar Surface Area70.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count26
Formal Charge0
Complexity553
SMILES
C1C[C@@H](NC1)CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4
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
InChIKey
HHTDENYTSCXDFO-GOSISDBHSA-N
Chemical Structure
2D Structure
2D structure of N-Desmethyl eletriptan
CAS: 153525-55-4
CID: 22873800
Formula: C21H24N2O2S
MW: 368.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight368.5
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass368.15584919
Monoisotopic Mass368.15584919
Topological Polar Surface Area70.3 Ų
Heavy Atom Count26
Formal Charge0
Complexity553
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TRC-D291666-250MGN-Desmethyl Eletriptan
RFC05478-01N-Desmethyl eletriptan hydrochloride
AR-E09529-01N-Desmethyl Eletriptan HBr
TRC-N791815-100MGN-Nitroso Desmethyl Eletriptan
AR-E09530-01N-Nitroso N-Desmethyl Eletriptan
CS-O-41021N-Nitroso desmethyl Eletriptan impurity
AR-E09531-01N-Desmethyl ent-Eletriptan HBr
RM-E201620-01Eletriptan N-Oxide
CS-O-39064N-nitroso Eletriptan
CS-O-51495Eletriptan indole N-oxide

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