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

C31H36N6O3 — CID 71092304

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

N-(2-amino-3-methylbutanoyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 71092304) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is N-(2-amino-3-methylbutanoyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-amino-3-methylbutanoyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 71092304
• Molecular Formula: C31H36N6O3
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.28
• IUPAC Name: N-(2-amino-3-methylbutanoyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
• SMILES: CC(C)C(N)C(=O)NC(=O)c1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1
• InChI: InChI=1S/C31H36N6O3/c1-20(2)29(33)31(39)35-30(38)28-17-23-16-24(7-9-27(23)40-28)37-13-11-36(12-14-37)10-4-3-5-22-19-34-26-8-6-21(18-32)15-25(22)26/h6-9,15-17,19-20,29,34H,3-5,10-14,33H2,1-2H3,(H,35,38,39)
• InChIKey: OXTWEKRDYCLKRC-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2-amino-3-methylbutanoyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 71092304) is N-(2-amino-3-methylbutanoyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.

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

The canonical SMILES for N-(2-amino-3-methylbutanoyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is CC(C)C(N)C(=O)NC(=O)c1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1.

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

The InChIKey is OXTWEKRDYCLKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-20(2)29(33)31(39)35-30(38)28-17-23-16-24(7-9-27(23)40-28)37-13-11-36(12-14-37)10-4-3-5-22-19-34-26-8-6-21(18-32)15-25(22)26/h6-9,15-17,19-20,29,34H,3-5,10-14,33H2,1-2H3,(H,35,38,39).

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

N-(2-amino-3-methylbutanoyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 540.67 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-3-methylbutanoyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 71092304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).