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Eletriptan N-Oxide

CAT: 1299-RM-E201620-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E201620-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1217641-89-8
Synonyms
(2R) -1-methyl-2- ((5- (2- (phenylsulfonyl) ethyl) -1H-indol-3-yl) methyl) pyrrolidine 1-oxide
Molecular Formula
C22H26N2O3S
Molecular Weight
398.52
Target Alternative Name
Eletriptan
Product Name Synonym
(2R) -1-methyl-2- ((5- (2- (phenylsulfonyl) ethyl) -1H-indol-3-yl) methyl) pyrrolidine 1-oxide

Chemical Information

Eletriptan N-oxide

Eletriptan N-oxide is a member of indoles.

CAS Number1217641-89-8
PubChem CID29979307
IUPAC Name5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methyl-1-oxidopyrrolidin-1-ium-2-yl]methyl]-1H-indole
Molecular FormulaC22H26N2O3S
Molecular Weight398.5
XLogP3.5
Topological Polar Surface Area76.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity628
SMILES
C[N+]1(CCC[C@@H]1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4)[O-]
InChI
InChI=1S/C22H26N2O3S/c1-24(25)12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-28(26,27)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-,24?/m1/s1
InChIKey
QXXCIRSBRHOOJE-PHSANKKPSA-N
Chemical Structure
2D Structure
2D structure of Eletriptan N-oxide
CAS: 1217641-89-8
CID: 29979307
Formula: C22H26N2O3S
MW: 398.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight398.5
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass398.16641387
Monoisotopic Mass398.16641387
Topological Polar Surface Area76.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity628
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS6104001-01Eletriptan N-Oxide
CS-O-51495Eletriptan indole N-oxide
CS-O-06095Eletriptan N-Oxide Impurity
AR-E09225-01Eletriptan N-Oxide Impurity 1
AR-E09226-01Eletriptan N-Oxide Impurity 2
TRC-E251940-5MG(1S,2R)-Eletriptan N-Oxide
CS-EO-03525Eletriptan N-Oxide (TFA salt)
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