1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide

C20H27IN4OS — CID 111653837

About 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111653837) has the molecular formula C20H27IN4OS and a molecular weight of 498.43 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111653837
• Molecular Formula: C20H27IN4OS
• Molecular Weight: 498.43 g/mol
• Exact Mass: 498.10
• IUPAC Name: 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccsc1)NCCc1c[nH]c2ccccc12.I
• InChI: InChI=1S/C20H26N4OS.HI/c1-3-21-19(24-14-20(2,25)16-9-11-26-13-16)22-10-8-15-12-23-18-7-5-4-6-17(15)18;/h4-7,9,11-13,23,25H,3,8,10,14H2,1-2H3,(H2,21,22,24);1H
• InChIKey: IEUBPNUTKJYTDZ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 72.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.43
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
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-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111653837) is 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccsc1)NCCc1c[nH]c2ccccc12.I.

What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is IEUBPNUTKJYTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS.HI/c1-3-21-19(24-14-20(2,25)16-9-11-26-13-16)22-10-8-15-12-23-18-7-5-4-6-17(15)18;/h4-7,9,11-13,23,25H,3,8,10,14H2,1-2H3,(H2,21,22,24);1H.

What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide?

1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 498.43 g/mol, XLogP of 3.85, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111653837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).