Vilazodone Impurity 14

C₄₀H₄₂N₈O₄ — CID 86345961

About Vilazodone Impurity 14

Vilazodone Impurity 14 (PubChem CID 86345961) has the molecular formula C₄₀H₄₂N₈O₄ and a molecular weight of 698.83 g/mol. Its IUPAC name is 5-[4-[4-[1-[[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]methyl]-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: Vilazodone Impurity 14
• PubChem CID: 86345961
• Molecular Formula: C₄₀H₄₂N₈O₄
• Molecular Weight: 698.83 g/mol
• Exact Mass: 698.33
• IUPAC Name: 5-[4-[4-[1-[[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]methyl]-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
• SMILES: N#Cc1ccc2c(c1)c(CCCCN1CCN(c3ccc4oc(C(N)=O)cc4c3)CC1)cn2CN1CCN(c2ccc3oc(C(N)=O)cc3c2)CC1
• InChI: InChI=1S/C40H42N8O4/c41-24-27-4-7-34-33(19-27)28(3-1-2-10-44-11-15-46(16-12-44)31-5-8-35-29(20-31)22-37(51-35)39(42)49)25-48(34)26-45-13-17-47(18-14-45)32-6-9-36-30(21-32)23-38(52-36)40(43)50/h4-9,19-23,25H,1-3,10-18,26H2,(H2,42,49)(H2,43,50)
• InChIKey: DBDKAVGLSPIFMP-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 154.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.83
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Vilazodone Impurity 14?

The IUPAC name of Vilazodone Impurity 14 (CID 86345961) is 5-[4-[4-[1-[[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]methyl]-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for Vilazodone Impurity 14?

The canonical SMILES for Vilazodone Impurity 14 is N#Cc1ccc2c(c1)c(CCCCN1CCN(c3ccc4oc(C(N)=O)cc4c3)CC1)cn2CN1CCN(c2ccc3oc(C(N)=O)cc3c2)CC1.

What is the InChIKey of Vilazodone Impurity 14?

The InChIKey is DBDKAVGLSPIFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N8O4/c41-24-27-4-7-34-33(19-27)28(3-1-2-10-44-11-15-46(16-12-44)31-5-8-35-29(20-31)22-37(51-35)39(42)49)25-48(34)26-45-13-17-47(18-14-45)32-6-9-36-30(21-32)23-38(52-36)40(43)50/h4-9,19-23,25H,1-3,10-18,26H2,(H2,42,49)(H2,43,50).

What are the key properties of Vilazodone Impurity 14?

Vilazodone Impurity 14 has a molecular weight of 698.83 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Vilazodone Impurity 14 is sourced from PubChem (CID 86345961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 86345961 — identifiers, structure, computed properties (public domain)

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