1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide

C20H26FIN4O2S — CID 111876744

About 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide (PubChem CID 111876744) has the molecular formula C20H26FIN4O2S and a molecular weight of 532.42 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111876744
• Molecular Formula: C20H26FIN4O2S
• Molecular Weight: 532.42 g/mol
• Exact Mass: 532.08
• IUPAC Name: 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(F)c1)NCCS(=O)(=O)N1CCc2ccccc21.I
• InChI: InChI=1S/C20H25FN4O2S.HI/c1-2-22-20(24-15-16-6-5-8-18(21)14-16)23-11-13-28(26,27)25-12-10-17-7-3-4-9-19(17)25;/h3-9,14H,2,10-13,15H2,1H3,(H2,22,23,24);1H
• InChIKey: PGOQUMBZUAFTFR-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.42
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
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-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide (CID 111876744) is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(F)c1)NCCS(=O)(=O)N1CCc2ccccc21.I.

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

The InChIKey is PGOQUMBZUAFTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2S.HI/c1-2-22-20(24-15-16-6-5-8-18(21)14-16)23-11-13-28(26,27)25-12-10-17-7-3-4-9-19(17)25;/h3-9,14H,2,10-13,15H2,1H3,(H2,22,23,24);1H.

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

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide has a molecular weight of 532.42 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111876744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).