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Eletriptan-d5

CAT: 0926-BVB74565-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-BVB74565-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1126745-65-0
Smiles
[2H]C ([2H]) (N1CCC[C@@H]1C ([2H]) (C2=CNC3=C2C=C (CCS (=O) (C4=CC=CC=C4) =O) C=C3) [2H]) [2H]
Molecular Formula
C22H21D5N2O2S
Molecular Weight
387.55 g/mol
Controlled
No

Chemical Information

Eletriptan-d5
CAS Number1126745-65-0
PubChem CID25217918
IUPAC Name5-[2-(benzenesulfonyl)ethyl]-3-[dideuterio-[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-1H-indole
Molecular FormulaC22H26N2O2S
Molecular Weight387.6
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]1C([2H])([2H])C2=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/i1D3,15D2
InChIKey
PWVXXGRKLHYWKM-YNJNQQSMSA-N
Chemical Structure
2D Structure
2D structure of Eletriptan-d5
CAS: 1126745-65-0
CID: 25217918
Formula: C22H26N2O2S
MW: 387.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight387.6
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass387.20288298
Monoisotopic Mass387.20288298
Topological Polar Surface Area61.6 Ų
Heavy Atom Count27
Formal Charge0
Complexity582
Isotope Atom Count5
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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