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

C33H35N5O3 — CID 71092334

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

5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide (PubChem CID 71092334) has the molecular formula C33H35N5O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
• PubChem CID: 71092334
• Molecular Formula: C33H35N5O3
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.27
• IUPAC Name: 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
• SMILES: N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)N(C(=O)C6CC6)C6CC6)cc5c4)CC3)c2c1
• InChI: InChI=1S/C33H35N5O3/c34-20-22-4-10-29-28(17-22)24(21-35-29)3-1-2-12-36-13-15-37(16-14-36)27-9-11-30-25(18-27)19-31(41-30)33(40)38(26-7-8-26)32(39)23-5-6-23/h4,9-11,17-19,21,23,26,35H,1-3,5-8,12-16H2
• InChIKey: PZIBBWNCJYXKRB-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 96.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide?

The IUPAC name of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide (CID 71092334) is 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide.

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

The canonical SMILES for 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)N(C(=O)C6CC6)C6CC6)cc5c4)CC3)c2c1.

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

The InChIKey is PZIBBWNCJYXKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O3/c34-20-22-4-10-29-28(17-22)24(21-35-29)3-1-2-12-36-13-15-37(16-14-36)27-9-11-30-25(18-27)19-31(41-30)33(40)38(26-7-8-26)32(39)23-5-6-23/h4,9-11,17-19,21,23,26,35H,1-3,5-8,12-16H2.

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

5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide has a molecular weight of 549.68 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 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-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 71092334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).