1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide

C20H32FIN6 — CID 111973165

About 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide

1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111973165) has the molecular formula C20H32FIN6 and a molecular weight of 502.42 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111973165
• Molecular Formula: C20H32FIN6
• Molecular Weight: 502.42 g/mol
• Exact Mass: 502.17
• IUPAC Name: 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: CCN1CCN(CCN/C(=N\C)NCCc2c[nH]c3ccc(F)cc23)CC1.I
• InChI: InChI=1S/C20H31FN6.HI/c1-3-26-10-12-27(13-11-26)9-8-24-20(22-2)23-7-6-16-15-25-19-5-4-17(21)14-18(16)19;/h4-5,14-15,25H,3,6-13H2,1-2H3,(H2,22,23,24);1H
• InChIKey: RLBAJAUQOISXBU-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 58.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.42
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111973165) is 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is CCN1CCN(CCN/C(=N\C)NCCc2c[nH]c3ccc(F)cc23)CC1.I.

What is the InChIKey of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is RLBAJAUQOISXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN6.HI/c1-3-26-10-12-27(13-11-26)9-8-24-20(22-2)23-7-6-16-15-25-19-5-4-17(21)14-18(16)19;/h4-5,14-15,25H,3,6-13H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?

1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 502.42 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111973165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).