1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide

C23H26FIN6 — CID 111888582

About 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111888582) has the molecular formula C23H26FIN6 and a molecular weight of 532.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111888582
• Molecular Formula: C23H26FIN6
• Molecular Weight: 532.41 g/mol
• Exact Mass: 532.12
• IUPAC Name: 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ncc(-c2ccccc2)[nH]1)NCCc1c[nH]c2cc(F)ccc12.I
• InChI: InChI=1S/C23H25FN6.HI/c1-2-25-23(26-11-10-17-13-27-20-12-18(24)8-9-19(17)20)29-15-22-28-14-21(30-22)16-6-4-3-5-7-16;/h3-9,12-14,27H,2,10-11,15H2,1H3,(H,28,30)(H2,25,26,29);1H
• InChIKey: UHHICKQVVNWTDM-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 80.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.41
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
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-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide (CID 111888582) is 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(-c2ccccc2)[nH]1)NCCc1c[nH]c2cc(F)ccc12.I.

What is the InChIKey of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is UHHICKQVVNWTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6.HI/c1-2-25-23(26-11-10-17-13-27-20-12-18(24)8-9-19(17)20)29-15-22-28-14-21(30-22)16-6-4-3-5-7-16;/h3-9,12-14,27H,2,10-11,15H2,1H3,(H,28,30)(H2,25,26,29);1H.

What are the key properties of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 532.41 g/mol, XLogP of 4.61, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111888582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).