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

C34H35N5O2 — CID 69419961

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

5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(2-phenylethyl)-1-benzofuran-2-carboxamide (PubChem CID 69419961) has the molecular formula C34H35N5O2 and a molecular weight of 545.69 g/mol. Its IUPAC name is 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(2-phenylethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
• PubChem CID: 69419961
• Molecular Formula: C34H35N5O2
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.28
• IUPAC Name: 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
• SMILES: N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)NCCc6ccccc6)cc5c4)CC3)c2c1
• InChI: InChI=1S/C34H35N5O2/c35-23-26-9-11-31-30(20-26)27(24-37-31)8-4-5-15-38-16-18-39(19-17-38)29-10-12-32-28(21-29)22-33(41-32)34(40)36-14-13-25-6-2-1-3-7-25/h1-3,6-7,9-12,20-22,24,37H,4-5,8,13-19H2,(H,36,40)
• InChIKey: YTBWGQGFKDWYJP-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 88.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-phenylethyl)-1-benzofuran-2-carboxamide?

The IUPAC name of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(2-phenylethyl)-1-benzofuran-2-carboxamide (CID 69419961) is 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(2-phenylethyl)-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-phenylethyl)-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(2-phenylethyl)-1-benzofuran-2-carboxamide is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)NCCc6ccccc6)cc5c4)CC3)c2c1.

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

The InChIKey is YTBWGQGFKDWYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O2/c35-23-26-9-11-31-30(20-26)27(24-37-31)8-4-5-15-38-16-18-39(19-17-38)29-10-12-32-28(21-29)22-33(41-32)34(40)36-14-13-25-6-2-1-3-7-25/h1-3,6-7,9-12,20-22,24,37H,4-5,8,13-19H2,(H,36,40).

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

5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(2-phenylethyl)-1-benzofuran-2-carboxamide has a molecular weight of 545.69 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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-phenylethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 69419961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).