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

C18H21F3IN5OS — CID 111687957

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

1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111687957) has the molecular formula C18H21F3IN5OS and a molecular weight of 539.37 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111687957
• Molecular Formula: C18H21F3IN5OS
• Molecular Weight: 539.37 g/mol
• Exact Mass: 539.05
• IUPAC Name: 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1nc(C(F)(F)F)cs1)NCC(=O)N1CCc2ccccc21.I
• InChI: InChI=1S/C18H20F3N5OS.HI/c1-22-17(23-8-6-15-25-14(11-28-15)18(19,20)21)24-10-16(27)26-9-7-12-4-2-3-5-13(12)26;/h2-5,11H,6-10H2,1H3,(H2,22,23,24);1H
• InChIKey: USTYZDWIDJUGCW-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 69.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.37
LogP ≤ 5	3.08
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 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111687957) is 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is C/N=C(\NCCc1nc(C(F)(F)F)cs1)NCC(=O)N1CCc2ccccc21.I.

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

The InChIKey is USTYZDWIDJUGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5OS.HI/c1-22-17(23-8-6-15-25-14(11-28-15)18(19,20)21)24-10-16(27)26-9-7-12-4-2-3-5-13(12)26;/h2-5,11H,6-10H2,1H3,(H2,22,23,24);1H.

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

1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 539.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111687957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).