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Vilazodone Methyl Ester Hydrochloride

CAT: 0572-TRC-V265035-750MGSize: 750 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-V265035-750MGSize:750 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1983197-00-7
Synonyms
1-[4-(5-Cyanoindol-3-yl) butyl]-4-(2-methoxycarbonylbenzofuran-5-yl)piperazine Hydrochloride;
Hazard Statement
No Data Available
Smiles
O=C(C1=CC2=CC(N3CCN(CCCCC4=CNC5=C4C=C(C#N)C=C5)CC3)=CC=C2O1)OC.Cl
Molecular Formula
C27H28N4O3 • HCl
Molecular Weight
493.01
InChI
InChI=1S/C27H28N4O3.ClH/c1-33-27(32)26-16-21-15-22(6-8-25(21)34-26)31-12-10-30(11-13-31)9-3-2-4-20-18-29-24-7-5-19(17-28)14-23(20)24;/h5-8,14-16,18,29H,2-4,9-13H2,1H3;1H
Additionnal Information
IUPAC name: methyl 5-(4-(4-(5-cyano-1H-indol-3-yl)butyl)piperazin-1-yl)benzofuran-2-carboxylate hydrochloride
Shipping Conditions
Room Temperature

Chemical Information

Vilazodone Methyl Ester Hydrochloride
CAS Number1983197-00-7
PubChem CID171371559
IUPAC Namemethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate;hydrochloride
Molecular FormulaC27H29ClN4O3
Molecular Weight493.0
Topological Polar Surface Area85.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count35
Formal Charge0
Complexity745
SMILES
COC(=O)C1=CC2=C(O1)C=CC(=C2)N3CCN(CC3)CCCCC4=CNC5=C4C=C(C=C5)C#N.Cl
InChI
InChI=1S/C27H28N4O3.ClH/c1-33-27(32)26-16-21-15-22(6-8-25(21)34-26)31-12-10-30(11-13-31)9-3-2-4-20-18-29-24-7-5-19(17-28)14-23(20)24;/h5-8,14-16,18,29H,2-4,9-13H2,1H3;1H
InChIKey
WIHJOZFCHNWLKN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Vilazodone Methyl Ester Hydrochloride
CAS: 1983197-00-7
CID: 171371559
Formula: C27H29ClN4O3
MW: 493.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight493.0
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass492.1928185
Monoisotopic Mass492.1928185
Topological Polar Surface Area85.5 Ų
Heavy Atom Count35
Formal Charge0
Complexity745
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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