5-[4-[4-[1-(4-bromobenzoyl)-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-3-(4-bromophenyl)-1-benzofuran-2-carboxamide

C39H33Br2N5O3 — CID 71092371

About 5-[4-[4-[1-(4-bromobenzoyl)-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-3-(4-bromophenyl)-1-benzofuran-2-carboxamide

5-[4-[4-[1-(4-bromobenzoyl)-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-3-(4-bromophenyl)-1-benzofuran-2-carboxamide (PubChem CID 71092371) has the molecular formula C39H33Br2N5O3 and a molecular weight of 779.53 g/mol. Its IUPAC name is 5-[4-[4-[1-(4-bromobenzoyl)-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-3-(4-bromophenyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[4-[1-(4-bromobenzoyl)-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-3-(4-bromophenyl)-1-benzofuran-2-carboxamide
• PubChem CID: 71092371
• Molecular Formula: C39H33Br2N5O3
• Molecular Weight: 779.53 g/mol
• Exact Mass: 777.10
• IUPAC Name: 5-[4-[4-[1-(4-bromobenzoyl)-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-3-(4-bromophenyl)-1-benzofuran-2-carboxamide
• SMILES: N#Cc1ccc2c(c1)c(CCCCN1CCN(c3ccc4oc(C(N)=O)c(-c5ccc(Br)cc5)c4c3)CC1)cn2C(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C39H33Br2N5O3/c40-29-9-5-26(6-10-29)36-33-22-31(13-15-35(33)49-37(36)38(43)47)45-19-17-44(18-20-45)16-2-1-3-28-24-46(34-14-4-25(23-42)21-32(28)34)39(48)27-7-11-30(41)12-8-27/h4-15,21-22,24H,1-3,16-20H2,(H2,43,47)
• InChIKey: RMYUVFUGBBDZNH-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 108.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.53
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[1-(4-bromobenzoyl)-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-3-(4-bromophenyl)-1-benzofuran-2-carboxamide?

The IUPAC name of 5-[4-[4-[1-(4-bromobenzoyl)-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-3-(4-bromophenyl)-1-benzofuran-2-carboxamide (CID 71092371) is 5-[4-[4-[1-(4-bromobenzoyl)-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-3-(4-bromophenyl)-1-benzofuran-2-carboxamide.

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

The canonical SMILES for 5-[4-[4-[1-(4-bromobenzoyl)-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-3-(4-bromophenyl)-1-benzofuran-2-carboxamide is N#Cc1ccc2c(c1)c(CCCCN1CCN(c3ccc4oc(C(N)=O)c(-c5ccc(Br)cc5)c4c3)CC1)cn2C(=O)c1ccc(Br)cc1.

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

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

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

5-[4-[4-[1-(4-bromobenzoyl)-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-3-(4-bromophenyl)-1-benzofuran-2-carboxamide has a molecular weight of 779.53 g/mol, XLogP of 8.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[1-(4-bromobenzoyl)-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-3-(4-bromophenyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 71092371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).