1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C22H26IN5O3S — CID 111551859

About 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111551859) has the molecular formula C22H26IN5O3S and a molecular weight of 567.45 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111551859
• Molecular Formula: C22H26IN5O3S
• Molecular Weight: 567.45 g/mol
• Exact Mass: 567.08
• IUPAC Name: 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCS(=O)(=O)N1CCc2ccccc21)NCc1coc(-c2ccccc2)n1.I
• InChI: InChI=1S/C22H25N5O3S.HI/c1-23-22(25-15-19-16-30-21(26-19)18-8-3-2-4-9-18)24-12-14-31(28,29)27-13-11-17-7-5-6-10-20(17)27;/h2-10,16H,11-15H2,1H3,(H2,23,24,25);1H
• InChIKey: ZWFOOFBFPHNQCN-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 99.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.45
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-ylsulfonyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111551859) is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCS(=O)(=O)N1CCc2ccccc21)NCc1coc(-c2ccccc2)n1.I.

What is the InChIKey of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is ZWFOOFBFPHNQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S.HI/c1-23-22(25-15-19-16-30-21(26-19)18-8-3-2-4-9-18)24-12-14-31(28,29)27-13-11-17-7-5-6-10-20(17)27;/h2-10,16H,11-15H2,1H3,(H2,23,24,25);1H.

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

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 567.45 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111551859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).