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

C30H36N6O2 — CID 69419133

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

5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-1-benzofuran-2-carboxamide (PubChem CID 69419133) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-1-benzofuran-2-carboxamide
• PubChem CID: 69419133
• Molecular Formula: C30H36N6O2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.29
• IUPAC Name: 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-1-benzofuran-2-carboxamide
• SMILES: CN(C)CCNC(=O)c1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1
• InChI: InChI=1S/C30H36N6O2/c1-34(2)12-10-32-30(37)29-19-24-18-25(7-9-28(24)38-29)36-15-13-35(14-16-36)11-4-3-5-23-21-33-27-8-6-22(20-31)17-26(23)27/h6-9,17-19,21,33H,3-5,10-16H2,1-2H3,(H,32,37)
• InChIKey: XYTBJSAKHQBZBO-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 91.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	4.22
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-[2-(dimethylamino)ethyl]-1-benzofuran-2-carboxamide?

The IUPAC name of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-1-benzofuran-2-carboxamide (CID 69419133) is 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(dimethylamino)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-(dimethylamino)ethyl]-1-benzofuran-2-carboxamide?

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

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

The InChIKey is XYTBJSAKHQBZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-34(2)12-10-32-30(37)29-19-24-18-25(7-9-28(24)38-29)36-15-13-35(14-16-36)11-4-3-5-23-21-33-27-8-6-22(20-31)17-26(23)27/h6-9,17-19,21,33H,3-5,10-16H2,1-2H3,(H,32,37).

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

5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 512.66 g/mol, XLogP of 4.22, 10 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-[2-(dimethylamino)ethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 69419133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).