5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-benzofuran-2-carboxamide

C31H33N7O2 — CID 69419179

About 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-benzofuran-2-carboxamide

5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-benzofuran-2-carboxamide (PubChem CID 69419179) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 g/mol. Its IUPAC name is 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-benzofuran-2-carboxamide
• PubChem CID: 69419179
• Molecular Formula: C31H33N7O2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.27
• IUPAC Name: 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-benzofuran-2-carboxamide
• SMILES: N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)NCCc6cnc[nH]6)cc5c4)CC3)c2c1
• InChI: InChI=1S/C31H33N7O2/c32-18-22-4-6-28-27(15-22)23(19-35-28)3-1-2-10-37-11-13-38(14-12-37)26-5-7-29-24(16-26)17-30(40-29)31(39)34-9-8-25-20-33-21-36-25/h4-7,15-17,19-21,35H,1-3,8-14H2,(H,33,36)(H,34,39)
• InChIKey: HDRQQFOZMFHRME-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 116.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-benzofuran-2-carboxamide?

The IUPAC name of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-benzofuran-2-carboxamide (CID 69419179) is 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-benzofuran-2-carboxamide is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)NCCc6cnc[nH]6)cc5c4)CC3)c2c1.

What is the InChIKey of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-benzofuran-2-carboxamide?

The InChIKey is HDRQQFOZMFHRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O2/c32-18-22-4-6-28-27(15-22)23(19-35-28)3-1-2-10-37-11-13-38(14-12-37)26-5-7-29-24(16-26)17-30(40-29)31(39)34-9-8-25-20-33-21-36-25/h4-7,15-17,19-21,35H,1-3,8-14H2,(H,33,36)(H,34,39).

What are the key properties of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-benzofuran-2-carboxamide?

5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 535.65 g/mol, XLogP of 4.63, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 69419179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).