1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C21H29IN4OS — CID 109419875

About 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 109419875) has the molecular formula C21H29IN4OS and a molecular weight of 512.46 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 109419875
• Molecular Formula: C21H29IN4OS
• Molecular Weight: 512.46 g/mol
• Exact Mass: 512.11
• IUPAC Name: 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1cccs1)NCCc1c[nH]c2cccc(C)c12.I
• InChI: InChI=1S/C21H28N4OS.HI/c1-4-22-20(25-14-21(3,26)18-9-6-12-27-18)23-11-10-16-13-24-17-8-5-7-15(2)19(16)17;/h5-9,12-13,24,26H,4,10-11,14H2,1-3H3,(H2,22,23,25);1H
• InChIKey: XOJCSMYIWQTHGJ-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 72.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.46
LogP ≤ 5	4.16
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-2-ylpropyl)-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 109419875) is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cccs1)NCCc1c[nH]c2cccc(C)c12.I.

What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is XOJCSMYIWQTHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS.HI/c1-4-22-20(25-14-21(3,26)18-9-6-12-27-18)23-11-10-16-13-24-17-8-5-7-15(2)19(16)17;/h5-9,12-13,24,26H,4,10-11,14H2,1-3H3,(H2,22,23,25);1H.

What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 512.46 g/mol, XLogP of 4.16, 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-2-ylpropyl)-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109419875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).