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Eletriptan-D3

CAT: 1596-AR-E08758-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E08758-01Size:10 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1287040-94-1
Synonyms
3-[[ (2R) -1-Methyl-2-pyrrolidinyl]methyl]-5-[2- (phenylsulfonyl) ethyl]-1H-indole-d3; UK-116044-d3; Relpax-d3
Molecular Formula
C22H23D3N2O2S
Molecular Weight
385.54
API Name
Eletriptan

Chemical Information

Eletriptan-d3
CAS Number1287040-94-1
PubChem CID71316312
IUPAC Name5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-1H-indole
Molecular FormulaC22H26N2O2S
Molecular Weight385.5
XLogP4.1
Topological Polar Surface Area61.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity582
SMILES
[2H]C([2H])([2H])N1CCC[C@@H]1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1/i1D3
InChIKey
PWVXXGRKLHYWKM-ZDRPVFGASA-N
Chemical Structure
2D Structure
2D structure of Eletriptan-d3
CAS: 1287040-94-1
CID: 71316312
Formula: C22H26N2O2S
MW: 385.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight385.5
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass385.19032949
Monoisotopic Mass385.19032949
Topological Polar Surface Area61.6 Ų
Heavy Atom Count27
Formal Charge0
Complexity582
Isotope Atom Count3
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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