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Almotriptan

CAT: 0127-BUP06590-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP06590-03Size:25 mg
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CAS Number
154323-57-6
Synonyms
LAS 31416
Purity
=98%
Smiles
CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12

Chemical Information

Almotriptan

Almotriptan is an indole compound having a 2-(dimethylamino)ethyl group at the 3-position and a (pyrrolidin-1-ylsulfonyl)methyl group at the 5-position. It has a role as a non-steroidal anti-inflammatory drug, a serotonergic agonist and a vasoconstrictor agent. It is a member of indoles, a tertiary amine and a sulfonamide.

CAS Number154323-57-6
PubChem CID123606
IUPAC NameN,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine
Molecular FormulaC17H25N3O2S
Molecular Weight335.5
XLogP1.6
Topological Polar Surface Area64.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count23
Formal Charge0
Complexity483
SMILES
CN(C)CCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)N3CCCC3
InChI
InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3
InChIKey
WKEMJKQOLOHJLZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Almotriptan
CAS: 154323-57-6
CID: 123606
Formula: C17H25N3O2S
MW: 335.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight335.5
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass335.16674822
Monoisotopic Mass335.16674822
Topological Polar Surface Area64.8 Ų
Heavy Atom Count23
Formal Charge0
Complexity483
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

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MBS5764789Almotriptan
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CS-T-17943Didesmethyl Almotriptan
TRC-S683125-25MGSpiro Almotriptan
MBS6117690-01Almotriptan Hydrochloride
HY-W335976Almotriptan (hydrochloride)

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