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

C31H30N6O2 — CID 69419842

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

5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-pyridin-2-yl-1-benzofuran-2-carboxamide (PubChem CID 69419842) has the molecular formula C31H30N6O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-pyridin-2-yl-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-pyridin-2-yl-1-benzofuran-2-carboxamide
• PubChem CID: 69419842
• Molecular Formula: C31H30N6O2
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.24
• IUPAC Name: 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-pyridin-2-yl-1-benzofuran-2-carboxamide
• SMILES: N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)Nc6ccccn6)cc5c4)CC3)c2c1
• InChI: InChI=1S/C31H30N6O2/c32-20-22-7-9-27-26(17-22)23(21-34-27)5-2-4-12-36-13-15-37(16-14-36)25-8-10-28-24(18-25)19-29(39-28)31(38)35-30-6-1-3-11-33-30/h1,3,6-11,17-19,21,34H,2,4-5,12-16H2,(H,33,35,38)
• InChIKey: DIHGAZFANNYMLD-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 101.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
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-pyridin-2-yl-1-benzofuran-2-carboxamide?

The IUPAC name of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-pyridin-2-yl-1-benzofuran-2-carboxamide (CID 69419842) is 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-pyridin-2-yl-1-benzofuran-2-carboxamide.

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

The canonical SMILES for 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-pyridin-2-yl-1-benzofuran-2-carboxamide is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)Nc6ccccn6)cc5c4)CC3)c2c1.

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

The InChIKey is DIHGAZFANNYMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O2/c32-20-22-7-9-27-26(17-22)23(21-34-27)5-2-4-12-36-13-15-37(16-14-36)25-8-10-28-24(18-25)19-29(39-28)31(38)35-30-6-1-3-11-33-30/h1,3,6-11,17-19,21,34H,2,4-5,12-16H2,(H,33,35,38).

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

5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-pyridin-2-yl-1-benzofuran-2-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 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-pyridin-2-yl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 69419842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).