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

C37H47FN6O — CID 118666877

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

[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone (PubChem CID 118666877) has the molecular formula C37H47FN6O and a molecular weight of 610.82 g/mol. Its IUPAC name is [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone
• PubChem CID: 118666877
• Molecular Formula: C37H47FN6O
• Molecular Weight: 610.82 g/mol
• Exact Mass: 610.38
• IUPAC Name: [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone
• SMILES: Cc1c(C)n(CCCN2CCN(C)CC2)c2ccc(Nc3cccc(C(=O)N4CCN(CCc5cccc(F)c5)CC4)c3)cc12
• InChI: InChI=1S/C37H47FN6O/c1-28-29(2)44(15-6-14-41-19-17-40(3)18-20-41)36-12-11-34(27-35(28)36)39-33-10-5-8-31(26-33)37(45)43-23-21-42(22-24-43)16-13-30-7-4-9-32(38)25-30/h4-5,7-12,25-27,39H,6,13-24H2,1-3H3
• InChIKey: JWXQRYRCECNYMC-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 46.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.82
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
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]amino]phenyl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone?

The IUPAC name of [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone (CID 118666877) is [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone.

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

The canonical SMILES for [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone is Cc1c(C)n(CCCN2CCN(C)CC2)c2ccc(Nc3cccc(C(=O)N4CCN(CCc5cccc(F)c5)CC4)c3)cc12.

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

The InChIKey is JWXQRYRCECNYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47FN6O/c1-28-29(2)44(15-6-14-41-19-17-40(3)18-20-41)36-12-11-34(27-35(28)36)39-33-10-5-8-31(26-33)37(45)43-23-21-42(22-24-43)16-13-30-7-4-9-32(38)25-30/h4-5,7-12,25-27,39H,6,13-24H2,1-3H3.

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

[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone has a molecular weight of 610.82 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 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]amino]phenyl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 118666877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).