1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide

C22H28FIN4O — CID 111973459

About 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111973459) has the molecular formula C22H28FIN4O and a molecular weight of 510.40 g/mol. Its IUPAC name is 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111973459
• Molecular Formula: C22H28FIN4O
• Molecular Weight: 510.40 g/mol
• Exact Mass: 510.13
• IUPAC Name: 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1COC)NCCc1c[nH]c2ccc(F)cc12.I
• InChI: InChI=1S/C22H27FN4O.HI/c1-3-24-22(27-13-16-6-4-5-7-18(16)15-28-2)25-11-10-17-14-26-21-9-8-19(23)12-20(17)21;/h4-9,12,14,26H,3,10-11,13,15H2,1-2H3,(H2,24,25,27);1H
• InChIKey: VPHAMNMYVMNQIU-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 61.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.40
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

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-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111973459) is 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1COC)NCCc1c[nH]c2ccc(F)cc12.I.

What is the InChIKey of 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is VPHAMNMYVMNQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O.HI/c1-3-24-22(27-13-16-6-4-5-7-18(16)15-28-2)25-11-10-17-14-26-21-9-8-19(23)12-20(17)21;/h4-9,12,14,26H,3,10-11,13,15H2,1-2H3,(H2,24,25,27);1H.

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

1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 510.40 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111973459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).