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

C19H28IN5O2S2 — CID 111932670

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

2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111932670) has the molecular formula C19H28IN5O2S2 and a molecular weight of 549.50 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111932670
• Molecular Formula: C19H28IN5O2S2
• Molecular Weight: 549.50 g/mol
• Exact Mass: 549.07
• IUPAC Name: 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCS(=O)(=O)N1CCc2ccccc21)NCCc1csc(C)n1.I
• InChI: InChI=1S/C19H27N5O2S2.HI/c1-3-20-19(21-10-8-17-14-27-15(2)23-17)22-11-13-28(25,26)24-12-9-16-6-4-5-7-18(16)24;/h4-7,14H,3,8-13H2,1-2H3,(H2,20,21,22);1H
• InChIKey: IQNIHIGFFXCMRP-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 86.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.50
LogP ≤ 5	2.56
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 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111932670) is 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCS(=O)(=O)N1CCc2ccccc21)NCCc1csc(C)n1.I.

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

The InChIKey is IQNIHIGFFXCMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S2.HI/c1-3-20-19(21-10-8-17-14-27-15(2)23-17)22-11-13-28(25,26)24-12-9-16-6-4-5-7-18(16)24;/h4-7,14H,3,8-13H2,1-2H3,(H2,20,21,22);1H.

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

2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 549.50 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111932670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).