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Zolmitriptan-2-carboxylic Acid

CAT: 0572-TRC-Z639020-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-Z639020-50MGSize:50 mg
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CAS Number
659738-69-9
Synonyms
Zolmitriptan-2-carboxylic Acid; 1H-Indole-2-carboxylic acid, 3-[2-(dimethylamino)ethyl]-5-[[(4S)-2-oxo-4-oxazolidinyl]methyl]-; (S)-3-(2-Dimethylaminoethyl)-5-(2-oxo-1,3-oxazolidin-4-ylmethyl)-1H-indol-2-carboxylic acid; 3-[2-(Dimethylamino)ethyl]-5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]meth
Hazard Statement
No Data Available
Smiles
CN(C)CCc1c([nH]c2ccc(C[C@H]3COC(=O)N3)cc12)C(=O)O
Molecular Formula
C17 H21 N3 O4
Molecular Weight
331.366
InChI
InChI=1S/C17H21N3O4/c1-20(2)6-5-12-13-8-10(7-11-9-24-17(23)18-11)3-4-14(13)19-15(12)16(21)22/h3-4,8,11,19H,5-7,9H2,1-2H3,(H,18,23)(H,21,22)/t11-/m0/s1

Chemical Information

Zolmitriptan-2-carboxylic Acid
CAS Number659738-69-9
PubChem CID10449364
IUPAC Name3-[2-(dimethylamino)ethyl]-5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indole-2-carboxylic acid
Molecular FormulaC17H21N3O4
Molecular Weight331.4
XLogP-0.3
Topological Polar Surface Area94.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count24
Formal Charge0
Complexity484
SMILES
CN(C)CCC1=C(NC2=C1C=C(C=C2)C[C@H]3COC(=O)N3)C(=O)O
InChI
InChI=1S/C17H21N3O4/c1-20(2)6-5-12-13-8-10(7-11-9-24-17(23)18-11)3-4-14(13)19-15(12)16(21)22/h3-4,8,11,19H,5-7,9H2,1-2H3,(H,18,23)(H,21,22)/t11-/m0/s1
InChIKey
PRLUPEADUDNTPI-NSHDSACASA-N
Chemical Structure
2D Structure
2D structure of Zolmitriptan-2-carboxylic Acid
CAS: 659738-69-9
CID: 10449364
Formula: C17H21N3O4
MW: 331.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight331.4
XLogP3-0.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass331.15320616
Monoisotopic Mass331.15320616
Topological Polar Surface Area94.7 Ų
Heavy Atom Count24
Formal Charge0
Complexity484
Isotope Atom Count0
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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