1-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide

C22H36IN5O3S — CID 111830786

About 1-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide

1-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide (PubChem CID 111830786) has the molecular formula C22H36IN5O3S and a molecular weight of 577.53 g/mol. Its IUPAC name is 1-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111830786
• Molecular Formula: C22H36IN5O3S
• Molecular Weight: 577.53 g/mol
• Exact Mass: 577.16
• IUPAC Name: 1-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCn1ccc2ccccc21)NCCS(=O)(=O)NCC1CCCCO1.I
• InChI: InChI=1S/C22H35N5O3S.HI/c1-2-23-22(24-12-7-14-27-15-11-19-8-3-4-10-21(19)27)25-13-17-31(28,29)26-18-20-9-5-6-16-30-20;/h3-4,8,10-11,15,20,26H,2,5-7,9,12-14,16-18H2,1H3,(H2,23,24,25);1H
• InChIKey: NRSGNUNVGKGTCO-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 96.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.53
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide (CID 111830786) is 1-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCn1ccc2ccccc21)NCCS(=O)(=O)NCC1CCCCO1.I.

What is the InChIKey of 1-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide?

The InChIKey is NRSGNUNVGKGTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3S.HI/c1-2-23-22(24-12-7-14-27-15-11-19-8-3-4-10-21(19)27)25-13-17-31(28,29)26-18-20-9-5-6-16-30-20;/h3-4,8,10-11,15,20,26H,2,5-7,9,12-14,16-18H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide?

1-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide has a molecular weight of 577.53 g/mol, XLogP of 2.69, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111830786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).