3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide

C20H27FIN5OS — CID 109454513

About 3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide

3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 109454513) has the molecular formula C20H27FIN5OS and a molecular weight of 531.44 g/mol. Its IUPAC name is 3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
• PubChem CID: 109454513
• Molecular Formula: C20H27FIN5OS
• Molecular Weight: 531.44 g/mol
• Exact Mass: 531.10
• IUPAC Name: 3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
• SMILES: C/N=C(/NCCc1c[nH]c2ccc(F)cc12)N(C)Cc1csc(C(C)OC)n1.I
• InChI: InChI=1S/C20H26FN5OS.HI/c1-13(27-4)19-25-16(12-28-19)11-26(3)20(22-2)23-8-7-14-10-24-18-6-5-15(21)9-17(14)18;/h5-6,9-10,12-13,24H,7-8,11H2,1-4H3,(H,22,23);1H
• InChIKey: JVIDCJVMQARCQK-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 65.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?

The IUPAC name of 3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 109454513) is 3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

What is the SMILES notation for 3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?

The canonical SMILES for 3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2ccc(F)cc12)N(C)Cc1csc(C(C)OC)n1.I.

What is the InChIKey of 3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?

The InChIKey is JVIDCJVMQARCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5OS.HI/c1-13(27-4)19-25-16(12-28-19)11-26(3)20(22-2)23-8-7-14-10-24-18-6-5-15(21)9-17(14)18;/h5-6,9-10,12-13,24H,7-8,11H2,1-4H3,(H,22,23);1H.

What are the key properties of 3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?

3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 531.44 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109454513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).