5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide;methanol;chloride

C27H32ClN5O3 — CID 139088219

About 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide;methanol;chloride

5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide;methanol;chloride (PubChem CID 139088219) has the molecular formula C27H32ClN5O3 and a molecular weight of 510.04 g/mol. Its IUPAC name is 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide;methanol;chloride.

Molecular Properties

• Compound Name: 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide;methanol;chloride
• PubChem CID: 139088219
• Molecular Formula: C27H32ClN5O3
• Molecular Weight: 510.04 g/mol
• Exact Mass: 509.22
• IUPAC Name: 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide;methanol;chloride
• SMILES: CO.N#Cc1ccc2[nH]cc(CCCC[NH+]3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1.[Cl-]
• InChI: InChI=1S/C26H27N5O2.CH4O.ClH/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32;1-2;/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32);2H,1H3;1H
• InChIKey: ASQMKPSLFYKMMM-UHFFFAOYSA-N
• XLogP: -0.78
• TPSA: 123.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.04
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	4
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-4-ium-1-yl]-1-benzofuran-2-carboxamide;methanol;chloride?

The IUPAC name of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide;methanol;chloride (CID 139088219) is 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide;methanol;chloride.

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

The canonical SMILES for 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide;methanol;chloride is CO.N#Cc1ccc2[nH]cc(CCCC[NH+]3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1.[Cl-].

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

The InChIKey is ASQMKPSLFYKMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2.CH4O.ClH/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32;1-2;/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32);2H,1H3;1H.

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

5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide;methanol;chloride has a molecular weight of 510.04 g/mol, XLogP of -0.78, 7 rotatable bonds, 4 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-4-ium-1-yl]-1-benzofuran-2-carboxamide;methanol;chloride is sourced from PubChem (CID 139088219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).