5-[[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indole

C31H44FN5 — CID 129206419

About 5-[[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indole

5-[[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indole (PubChem CID 129206419) has the molecular formula C31H44FN5 and a molecular weight of 505.73 g/mol. Its IUPAC name is 5-[[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indole.

Molecular Properties

• Compound Name: 5-[[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indole
• PubChem CID: 129206419
• Molecular Formula: C31H44FN5
• Molecular Weight: 505.73 g/mol
• Exact Mass: 505.36
• IUPAC Name: 5-[[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indole
• SMILES: Cc1c(C)n(CCCN2CCN(C)CC2)c2ccc(CN3CCN(CCc4cccc(F)c4)CC3)cc12
• InChI: InChI=1S/C31H44FN5/c1-25-26(2)37(12-5-11-34-16-14-33(3)15-17-34)31-9-8-28(23-30(25)31)24-36-20-18-35(19-21-36)13-10-27-6-4-7-29(32)22-27/h4,6-9,22-23H,5,10-21,24H2,1-3H3
• InChIKey: VBJVLUAFHAJAKV-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 17.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.73
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indole?

The IUPAC name of 5-[[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indole (CID 129206419) is 5-[[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indole.

What is the SMILES notation for 5-[[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indole?

The canonical SMILES for 5-[[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indole is Cc1c(C)n(CCCN2CCN(C)CC2)c2ccc(CN3CCN(CCc4cccc(F)c4)CC3)cc12.

What is the InChIKey of 5-[[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indole?

The InChIKey is VBJVLUAFHAJAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44FN5/c1-25-26(2)37(12-5-11-34-16-14-33(3)15-17-34)31-9-8-28(23-30(25)31)24-36-20-18-35(19-21-36)13-10-27-6-4-7-29(32)22-27/h4,6-9,22-23H,5,10-21,24H2,1-3H3.

What are the key properties of 5-[[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indole?

5-[[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indole has a molecular weight of 505.73 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indole is sourced from PubChem (CID 129206419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).