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Molecule
Vilazodone
CAS: 163521-12-8 · C26H27N5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 163521-12-8
- Molecular Formula
- C26H27N5O2
- Molecular Mass
- 441.54 g/mol
Identifiers
CAS Registry Number
163521-12-8
SMILES
N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=N)O)cc5c4)CC3)c2c1
InChI Key
SGEGOXDYSFKCPT-UHFFFAOYSA-N
InChI
InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)
Names and Synonyms
- Vilazodone Synonym
- 2-Benzofurancarboxamide, 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-1-piperazinyl]- Synonym
- 5-[4-[4-(5-Cyano-1H-indol-3-yl)butyl]-1-piperazinyl]-2-benzofurancarboxamide Synonym
- Vilazodone Synonym
- EMD 515259 Synonym
- 1-[4-(5-Cyanoindol-3-yl)butyl]-4-(2-carbamoylbenzofuran-5-yl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 441.54 g/mol | CAS Common Chemistry |
| 441.53500000000014 g/mol | RDKit | |
| 441.535 g/mol | RDKit | |
| 443.551 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C=CC=2NC=C(C2C1)CCCCN3CCN(C=4C=CC=5OC(=CC5C4)C(=O)N)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32) | CAS Common Chemistry |
| InChI Key | InChIKey=SGEGOXDYSFKCPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 277-279 °C @ Solvent: Isopropanol, Hydrochloric acid | CAS Common Chemistry |
| Name | Vilazodone | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 103.28000000000002 Ų | RDKit |
| 103.28 Ų | RDKit | |
| LogP | 4.8140500000000035 | RDKit |
| 4.8141 | RDKit | |
| Molar Refractivity | 130.27620000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| Exact Mass | 441.216475104 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 441.54 g/mol. Edit any field — others recompute live.
