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

C39H33Br2N5O3 — CID 71092229

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

N-(4-bromobenzoyl)-N-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 71092229) has the molecular formula C39H33Br2N5O3 and a molecular weight of 779.53 g/mol. Its IUPAC name is N-(4-bromobenzoyl)-N-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-bromobenzoyl)-N-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 71092229
• Molecular Formula: C39H33Br2N5O3
• Molecular Weight: 779.53 g/mol
• Exact Mass: 777.10
• IUPAC Name: N-(4-bromobenzoyl)-N-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
• SMILES: N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)N(C(=O)c6ccc(Br)cc6)c6ccc(Br)cc6)cc5c4)CC3)c2c1
• InChI: InChI=1S/C39H33Br2N5O3/c40-30-7-5-27(6-8-30)38(47)46(32-11-9-31(41)10-12-32)39(48)37-23-29-22-33(13-15-36(29)49-37)45-19-17-44(18-20-45)16-2-1-3-28-25-43-35-14-4-26(24-42)21-34(28)35/h4-15,21-23,25,43H,1-3,16-20H2
• InChIKey: QQVQVKNZYVANRS-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 96.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.53
LogP ≤ 5	8.94
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 N-(4-bromobenzoyl)-N-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-(4-bromobenzoyl)-N-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 71092229) is N-(4-bromobenzoyl)-N-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.

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

The canonical SMILES for N-(4-bromobenzoyl)-N-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)N(C(=O)c6ccc(Br)cc6)c6ccc(Br)cc6)cc5c4)CC3)c2c1.

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

The InChIKey is QQVQVKNZYVANRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33Br2N5O3/c40-30-7-5-27(6-8-30)38(47)46(32-11-9-31(41)10-12-32)39(48)37-23-29-22-33(13-15-36(29)49-37)45-19-17-44(18-20-45)16-2-1-3-28-25-43-35-14-4-26(24-42)21-34(28)35/h4-15,21-23,25,43H,1-3,16-20H2.

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

N-(4-bromobenzoyl)-N-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 779.53 g/mol, XLogP of 8.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromobenzoyl)-N-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 71092229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).