[4-[2-(1-benzofuran-5-yl)ethyl]piperazin-1-yl]-[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]methanone

C39H48N6O2 — CID 118666765

About [4-[2-(1-benzofuran-5-yl)ethyl]piperazin-1-yl]-[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]methanone

[4-[2-(1-benzofuran-5-yl)ethyl]piperazin-1-yl]-[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]methanone (PubChem CID 118666765) has the molecular formula C39H48N6O2 and a molecular weight of 632.85 g/mol. Its IUPAC name is [4-[2-(1-benzofuran-5-yl)ethyl]piperazin-1-yl]-[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]methanone.

Molecular Properties

• Compound Name: [4-[2-(1-benzofuran-5-yl)ethyl]piperazin-1-yl]-[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]methanone
• PubChem CID: 118666765
• Molecular Formula: C39H48N6O2
• Molecular Weight: 632.85 g/mol
• Exact Mass: 632.38
• IUPAC Name: [4-[2-(1-benzofuran-5-yl)ethyl]piperazin-1-yl]-[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]methanone
• SMILES: Cc1c(C)n(CCCN2CCN(C)CC2)c2ccc(Nc3cccc(C(=O)N4CCN(CCc5ccc6occc6c5)CC4)c3)cc12
• InChI: InChI=1S/C39H48N6O2/c1-29-30(2)45(15-5-14-42-19-17-41(3)18-20-42)37-10-9-35(28-36(29)37)40-34-7-4-6-33(27-34)39(46)44-23-21-43(22-24-44)16-12-31-8-11-38-32(26-31)13-25-47-38/h4,6-11,13,25-28,40H,5,12,14-24H2,1-3H3
• InChIKey: HPMPZXYNEBGCBZ-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 60.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.85
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-benzofuran-5-yl)ethyl]piperazin-1-yl]-[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]methanone?

The IUPAC name of [4-[2-(1-benzofuran-5-yl)ethyl]piperazin-1-yl]-[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]methanone (CID 118666765) is [4-[2-(1-benzofuran-5-yl)ethyl]piperazin-1-yl]-[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]methanone.

What is the SMILES notation for [4-[2-(1-benzofuran-5-yl)ethyl]piperazin-1-yl]-[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]methanone?

The canonical SMILES for [4-[2-(1-benzofuran-5-yl)ethyl]piperazin-1-yl]-[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]methanone is Cc1c(C)n(CCCN2CCN(C)CC2)c2ccc(Nc3cccc(C(=O)N4CCN(CCc5ccc6occc6c5)CC4)c3)cc12.

What is the InChIKey of [4-[2-(1-benzofuran-5-yl)ethyl]piperazin-1-yl]-[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]methanone?

The InChIKey is HPMPZXYNEBGCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O2/c1-29-30(2)45(15-5-14-42-19-17-41(3)18-20-42)37-10-9-35(28-36(29)37)40-34-7-4-6-33(27-34)39(46)44-23-21-43(22-24-44)16-12-31-8-11-38-32(26-31)13-25-47-38/h4,6-11,13,25-28,40H,5,12,14-24H2,1-3H3.

What are the key properties of [4-[2-(1-benzofuran-5-yl)ethyl]piperazin-1-yl]-[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]methanone?

[4-[2-(1-benzofuran-5-yl)ethyl]piperazin-1-yl]-[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]methanone has a molecular weight of 632.85 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(1-benzofuran-5-yl)ethyl]piperazin-1-yl]-[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]methanone is sourced from PubChem (CID 118666765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).