1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C21H34FIN6 — CID 111888842

About 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111888842) has the molecular formula C21H34FIN6 and a molecular weight of 516.45 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111888842
• Molecular Formula: C21H34FIN6
• Molecular Weight: 516.45 g/mol
• Exact Mass: 516.19
• IUPAC Name: 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCN1CCN(CC)CC1)NCCc1c[nH]c2cc(F)ccc12.I
• InChI: InChI=1S/C21H33FN6.HI/c1-3-23-21(25-9-10-28-13-11-27(4-2)12-14-28)24-8-7-17-16-26-20-15-18(22)5-6-19(17)20;/h5-6,15-16,26H,3-4,7-14H2,1-2H3,(H2,23,24,25);1H
• InChIKey: PUUONJBJWURKBH-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 58.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.45
LogP ≤ 5	2.66
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)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111888842) is 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCN1CCN(CC)CC1)NCCc1c[nH]c2cc(F)ccc12.I.

What is the InChIKey of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is PUUONJBJWURKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN6.HI/c1-3-23-21(25-9-10-28-13-11-27(4-2)12-14-28)24-8-7-17-16-26-20-15-18(22)5-6-19(17)20;/h5-6,15-16,26H,3-4,7-14H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 516.45 g/mol, XLogP of 2.66, 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)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111888842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).