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

C30H34N6O3 — CID 141411660

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

N-carbamoyl-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-propyl-1-benzofuran-2-carboxamide (PubChem CID 141411660) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is N-carbamoyl-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-propyl-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-carbamoyl-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-propyl-1-benzofuran-2-carboxamide
• PubChem CID: 141411660
• Molecular Formula: C30H34N6O3
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.27
• IUPAC Name: N-carbamoyl-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-propyl-1-benzofuran-2-carboxamide
• SMILES: CCCN(C(N)=O)C(=O)c1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1
• InChI: InChI=1S/C30H34N6O3/c1-2-10-36(30(32)38)29(37)28-18-23-17-24(7-9-27(23)39-28)35-14-12-34(13-15-35)11-4-3-5-22-20-33-26-8-6-21(19-31)16-25(22)26/h6-9,16-18,20,33H,2-5,10-15H2,1H3,(H2,32,38)
• InChIKey: JQJPRFLQQQUDEU-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 122.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	4.86
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 N-carbamoyl-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-propyl-1-benzofuran-2-carboxamide?

The IUPAC name of N-carbamoyl-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-propyl-1-benzofuran-2-carboxamide (CID 141411660) is N-carbamoyl-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-propyl-1-benzofuran-2-carboxamide.

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

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

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

The InChIKey is JQJPRFLQQQUDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-2-10-36(30(32)38)29(37)28-18-23-17-24(7-9-27(23)39-28)35-14-12-34(13-15-35)11-4-3-5-22-20-33-26-8-6-21(19-31)16-25(22)26/h6-9,16-18,20,33H,2-5,10-15H2,1H3,(H2,32,38).

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

N-carbamoyl-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-propyl-1-benzofuran-2-carboxamide has a molecular weight of 526.64 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-carbamoyl-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-propyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 141411660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).