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N-Desmethyl Almotriptan-d3

CAT: 0572-TRC-D290722-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D290722-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1346604-71-4
Synonyms
N-Desmethyl Almotriptan-d3; 2-[5-(Pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]-N-(trideuteriomethyl)ethanamine; N-Desmethylalmotriptan D3 (N-methyl D3)
Hazard Statement
No Data Available
Smiles
[2H]C([2H])([2H])NCCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12
Molecular Formula
C16 D3 H20 N3 O2 S
Molecular Weight
324.456
InChI
InChI=1S/C16H23N3O2S/c1-17-7-6-14-11-18-16-5-4-13(10-15(14)16)12-22(20,21)19-8-2-3-9-19/h4-5,10-11,17-18H,2-3,6-9,12H2,1H3/i1D3
Additionnal Information
IUPAC name: 2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]-N-(trideuteriomethyl)ethanamine
Shipping Conditions
Room Temperature

Chemical Information

N-Desmethyl Almotriptan-d3
CAS Number1346604-71-4
PubChem CID71315713
IUPAC Name2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]-N-(trideuteriomethyl)ethanamine
Molecular FormulaC16H23N3O2S
Molecular Weight324.5
XLogP1.1
Topological Polar Surface Area73.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count22
Formal Charge0
Complexity457
SMILES
[2H]C([2H])([2H])NCCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)N3CCCC3
InChI
InChI=1S/C16H23N3O2S/c1-17-7-6-14-11-18-16-5-4-13(10-15(14)16)12-22(20,21)19-8-2-3-9-19/h4-5,10-11,17-18H,2-3,6-9,12H2,1H3/i1D3
InChIKey
IREINZNGILEJRP-FIBGUPNXSA-N
Chemical Structure
2D Structure
2D structure of N-Desmethyl Almotriptan-d3
CAS: 1346604-71-4
CID: 71315713
Formula: C16H23N3O2S
MW: 324.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight324.5
XLogP31.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass324.16992840
Monoisotopic Mass324.16992840
Topological Polar Surface Area73.6 Ų
Heavy Atom Count22
Formal Charge0
Complexity457
Isotope Atom Count3
Defined Atom Stereocenter Count0
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
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