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

C37H47ClFN5O2 — CID 171989994

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

[3-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone;hydrochloride (PubChem CID 171989994) has the molecular formula C37H47ClFN5O2 and a molecular weight of 648.27 g/mol. Its IUPAC name is [3-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

• Compound Name: [3-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone;hydrochloride
• PubChem CID: 171989994
• Molecular Formula: C37H47ClFN5O2
• Molecular Weight: 648.27 g/mol
• Exact Mass: 647.34
• IUPAC Name: [3-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone;hydrochloride
• SMILES: Cc1c(C)n(CCCN2CCN(C)CC2)c2ccc(Oc3cccc(C(=O)N4CCN(CCc5ccc(F)cc5)CC4)c3)cc12.Cl
• InChI: InChI=1S/C37H46FN5O2.ClH/c1-28-29(2)43(16-5-15-40-20-18-39(3)19-21-40)36-13-12-34(27-35(28)36)45-33-7-4-6-31(26-33)37(44)42-24-22-41(23-25-42)17-14-30-8-10-32(38)11-9-30;/h4,6-13,26-27H,5,14-25H2,1-3H3;1H
• InChIKey: DGTSOJUREBFVNU-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 44.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.27
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone;hydrochloride?

The IUPAC name of [3-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone;hydrochloride (CID 171989994) is [3-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone;hydrochloride.

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

The canonical SMILES for [3-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone;hydrochloride is Cc1c(C)n(CCCN2CCN(C)CC2)c2ccc(Oc3cccc(C(=O)N4CCN(CCc5ccc(F)cc5)CC4)c3)cc12.Cl.

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

The InChIKey is DGTSOJUREBFVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46FN5O2.ClH/c1-28-29(2)43(16-5-15-40-20-18-39(3)19-21-40)36-13-12-34(27-35(28)36)45-33-7-4-6-31(26-33)37(44)42-24-22-41(23-25-42)17-14-30-8-10-32(38)11-9-30;/h4,6-13,26-27H,5,14-25H2,1-3H3;1H.

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

[3-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone;hydrochloride has a molecular weight of 648.27 g/mol, XLogP of 6.25, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 171989994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).