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

C19H25FIN5S — CID 111536054

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

1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111536054) has the molecular formula C19H25FIN5S and a molecular weight of 501.41 g/mol. Its IUPAC name is 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111536054
• Molecular Formula: C19H25FIN5S
• Molecular Weight: 501.41 g/mol
• Exact Mass: 501.09
• IUPAC Name: 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ncc(CC)s1)NCCc1c[nH]c2cc(F)ccc12.I
• InChI: InChI=1S/C19H24FN5S.HI/c1-3-15-11-24-18(26-15)12-25-19(21-4-2)22-8-7-13-10-23-17-9-14(20)5-6-16(13)17;/h5-6,9-11,23H,3-4,7-8,12H2,1-2H3,(H2,21,22,25);1H
• InChIKey: VSESOPWWWBKBTE-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 65.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.41
LogP ≤ 5	4.24
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-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111536054) is 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(CC)s1)NCCc1c[nH]c2cc(F)ccc12.I.

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

The InChIKey is VSESOPWWWBKBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5S.HI/c1-3-15-11-24-18(26-15)12-25-19(21-4-2)22-8-7-13-10-23-17-9-14(20)5-6-16(13)17;/h5-6,9-11,23H,3-4,7-8,12H2,1-2H3,(H2,21,22,25);1H.

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

1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 501.41 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111536054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).