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

C38H48FN5O — CID 118666883

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

[4-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone (PubChem CID 118666883) has the molecular formula C38H48FN5O and a molecular weight of 609.83 g/mol. Its IUPAC name is [4-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone
• PubChem CID: 118666883
• Molecular Formula: C38H48FN5O
• Molecular Weight: 609.83 g/mol
• Exact Mass: 609.38
• IUPAC Name: [4-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone
• SMILES: Cc1c(C)n(CCCN2CCN(C)CC2)c2ccc(Cc3ccc(C(=O)N4CCN(CCc5cccc(F)c5)CC4)cc3)cc12
• InChI: InChI=1S/C38H48FN5O/c1-29-30(2)44(16-5-15-41-20-18-40(3)19-21-41)37-13-10-33(28-36(29)37)26-32-8-11-34(12-9-32)38(45)43-24-22-42(23-25-43)17-14-31-6-4-7-35(39)27-31/h4,6-13,27-28H,5,14-26H2,1-3H3
• InChIKey: KQUGVBAWURPHHK-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 34.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.83
LogP ≤ 5	5.63
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 [4-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone?

The IUPAC name of [4-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone (CID 118666883) is [4-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone.

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

The canonical SMILES for [4-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone is Cc1c(C)n(CCCN2CCN(C)CC2)c2ccc(Cc3ccc(C(=O)N4CCN(CCc5cccc(F)c5)CC4)cc3)cc12.

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

The InChIKey is KQUGVBAWURPHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48FN5O/c1-29-30(2)44(16-5-15-41-20-18-40(3)19-21-41)37-13-10-33(28-36(29)37)26-32-8-11-34(12-9-32)38(45)43-24-22-42(23-25-43)17-14-31-6-4-7-35(39)27-31/h4,6-13,27-28H,5,14-26H2,1-3H3.

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

[4-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone has a molecular weight of 609.83 g/mol, XLogP of 5.63, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 118666883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).