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

C22H36FIN6 — CID 111972581

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

1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111972581) has the molecular formula C22H36FIN6 and a molecular weight of 530.47 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111972581
• Molecular Formula: C22H36FIN6
• Molecular Weight: 530.47 g/mol
• Exact Mass: 530.20
• IUPAC Name: 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)N1CCN(CC)CC1)NCCc1c[nH]c2ccc(F)cc12.I
• InChI: InChI=1S/C22H35FN6.HI/c1-4-24-22(27-15-17(3)29-12-10-28(5-2)11-13-29)25-9-8-18-16-26-21-7-6-19(23)14-20(18)21;/h6-7,14,16-17,26H,4-5,8-13,15H2,1-3H3,(H2,24,25,27);1H
• InChIKey: JDUXEXSVKXHQKU-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 58.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.47
LogP ≤ 5	3.05
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-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111972581) is 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCN(CC)CC1)NCCc1c[nH]c2ccc(F)cc12.I.

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

The InChIKey is JDUXEXSVKXHQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FN6.HI/c1-4-24-22(27-15-17(3)29-12-10-28(5-2)11-13-29)25-9-8-18-16-26-21-7-6-19(23)14-20(18)21;/h6-7,14,16-17,26H,4-5,8-13,15H2,1-3H3,(H2,24,25,27);1H.

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

1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 530.47 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111972581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).