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

C24H32FIN6 — CID 111888952

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

1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111888952) has the molecular formula C24H32FIN6 and a molecular weight of 550.46 g/mol. Its IUPAC name is 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111888952
• Molecular Formula: C24H32FIN6
• Molecular Weight: 550.46 g/mol
• Exact Mass: 550.17
• IUPAC Name: 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCc1ccc(N2CCC(C)CC2)nc1.I
• InChI: InChI=1S/C24H31FN6.HI/c1-17-8-11-31(12-9-17)23-6-3-18(14-29-23)15-30-24(26-2)27-10-7-19-16-28-22-13-20(25)4-5-21(19)22;/h3-6,13-14,16-17,28H,7-12,15H2,1-2H3,(H2,26,27,30);1H
• InChIKey: UYSVUHICEDESOW-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 68.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.46
LogP ≤ 5	4.46
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-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111888952) is 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCc1ccc(N2CCC(C)CC2)nc1.I.

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

The InChIKey is UYSVUHICEDESOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6.HI/c1-17-8-11-31(12-9-17)23-6-3-18(14-29-23)15-30-24(26-2)27-10-7-19-16-28-22-13-20(25)4-5-21(19)22;/h3-6,13-14,16-17,28H,7-12,15H2,1-2H3,(H2,26,27,30);1H.

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

1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 550.46 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111888952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).