1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

C20H25F3IN5S — CID 111689693

About 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111689693) has the molecular formula C20H25F3IN5S and a molecular weight of 551.42 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111689693
• Molecular Formula: C20H25F3IN5S
• Molecular Weight: 551.42 g/mol
• Exact Mass: 551.08
• IUPAC Name: 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCCc1c[nH]c2cccc(C)c12.I
• InChI: InChI=1S/C20H24F3N5S.HI/c1-3-24-19(26-10-8-17-28-16(12-29-17)20(21,22)23)25-9-7-14-11-27-15-6-4-5-13(2)18(14)15;/h4-6,11-12,27H,3,7-10H2,1-2H3,(H2,24,25,26);1H
• InChIKey: ODRVBEXJKRMQRB-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 65.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.42
LogP ≤ 5	4.91
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-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111689693) is 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCCc1c[nH]c2cccc(C)c12.I.

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

The InChIKey is ODRVBEXJKRMQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5S.HI/c1-3-24-19(26-10-8-17-28-16(12-29-17)20(21,22)23)25-9-7-14-11-27-15-6-4-5-13(2)18(14)15;/h4-6,11-12,27H,3,7-10H2,1-2H3,(H2,24,25,26);1H.

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

1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 551.42 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111689693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).