1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C20H26IN7O2S — CID 111013800

About 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111013800) has the molecular formula C20H26IN7O2S and a molecular weight of 555.45 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111013800
• Molecular Formula: C20H26IN7O2S
• Molecular Weight: 555.45 g/mol
• Exact Mass: 555.09
• IUPAC Name: 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nnc2ccccn12)NCCS(=O)(=O)N1CCc2ccccc21.I
• InChI: InChI=1S/C20H25N7O2S.HI/c1-2-21-20(23-15-19-25-24-18-9-5-6-12-26(18)19)22-11-14-30(28,29)27-13-10-16-7-3-4-8-17(16)27;/h3-9,12H,2,10-11,13-15H2,1H3,(H2,21,22,23);1H
• InChIKey: FQXDYQXNDYIQOB-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 103.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.45
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111013800) is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nnc2ccccn12)NCCS(=O)(=O)N1CCc2ccccc21.I.

What is the InChIKey of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The InChIKey is FQXDYQXNDYIQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2S.HI/c1-2-21-20(23-15-19-25-24-18-9-5-6-12-26(18)19)22-11-14-30(28,29)27-13-10-16-7-3-4-8-17(16)27;/h3-9,12H,2,10-11,13-15H2,1H3,(H2,21,22,23);1H.

What are the key properties of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 555.45 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111013800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).