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

C18H22F3IN6 — CID 111888828

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

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111888828) has the molecular formula C18H22F3IN6 and a molecular weight of 506.31 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111888828
• Molecular Formula: C18H22F3IN6
• Molecular Weight: 506.31 g/mol
• Exact Mass: 506.09
• IUPAC Name: 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nccn1C(F)F)NCCc1c[nH]c2cc(F)ccc12.I
• InChI: InChI=1S/C18H21F3N6.HI/c1-2-22-18(26-11-16-23-7-8-27(16)17(20)21)24-6-5-12-10-25-15-9-13(19)3-4-14(12)15;/h3-4,7-10,17,25H,2,5-6,11H2,1H3,(H2,22,24,26);1H
• InChIKey: ZIUKAHVOUQMNSJ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 70.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.31
LogP ≤ 5	3.81
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 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111888828) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1nccn1C(F)F)NCCc1c[nH]c2cc(F)ccc12.I.

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

The InChIKey is ZIUKAHVOUQMNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6.HI/c1-2-22-18(26-11-16-23-7-8-27(16)17(20)21)24-6-5-12-10-25-15-9-13(19)3-4-14(12)15;/h3-4,7-10,17,25H,2,5-6,11H2,1H3,(H2,22,24,26);1H.

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

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 506.31 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111888828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).