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Vilazodone Carboxylic Acid

CAT: 0572-TRC-V265010-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-V265010-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
163521-19-5
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
OC(=O)c1oc2ccc(cc2c1)N3CCN(CCCCc4c[nH]c5ccc(cc45)C#N)CC3
Molecular Formula
C26 H26 N4 O3
Molecular Weight
442.51
InChI
InChI=1S/C26H26N4O3/c27-16-18-4-6-23-22(13-18)19(17-28-23)3-1-2-8-29-9-11-30(12-10-29)21-5-7-24-20(14-21)15-25(33-24)26(31)32/h4-7,13-15,17,28H,1-3,8-12H2,(H,31,32)
Additionnal Information
IUPAC name: 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

5-(4-(4-(5-Cyano-1H-indol-3-yl)butyl)-1-piperazinyl)-2-benzofurancarboxylic acid
CAS Number163521-19-5
PubChem CID11201569
IUPAC Name5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid
Molecular FormulaC26H26N4O3
Molecular Weight442.5
XLogP2.4
Topological Polar Surface Area96.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity730
SMILES
C1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC5=C(C=C4)OC(=C5)C(=O)O
InChI
InChI=1S/C26H26N4O3/c27-16-18-4-6-23-22(13-18)19(17-28-23)3-1-2-8-29-9-11-30(12-10-29)21-5-7-24-20(14-21)15-25(33-24)26(31)32/h4-7,13-15,17,28H,1-3,8-12H2,(H,31,32)
InChIKey
RSXUEYFLDNUILS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-(4-(4-(5-Cyano-1H-indol-3-yl)butyl)-1-piperazinyl)-2-benzofurancarboxylic acid
CAS: 163521-19-5
CID: 11201569
Formula: C26H26N4O3
MW: 442.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight442.5
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass442.20049070
Monoisotopic Mass442.20049070
Topological Polar Surface Area96.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity730
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

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