1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

C22H35IN4O2 — CID 111648467

About 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111648467) has the molecular formula C22H35IN4O2 and a molecular weight of 514.45 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111648467
• Molecular Formula: C22H35IN4O2
• Molecular Weight: 514.45 g/mol
• Exact Mass: 514.18
• IUPAC Name: 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCOCC1CCOC1)NCCc1c[nH]c2cccc(C)c12.I
• InChI: InChI=1S/C22H34N4O2.HI/c1-3-23-22(24-10-5-12-27-15-18-9-13-28-16-18)25-11-8-19-14-26-20-7-4-6-17(2)21(19)20;/h4,6-7,14,18,26H,3,5,8-13,15-16H2,1-2H3,(H2,23,24,25);1H
• InChIKey: VWVQPUUWSFQBDM-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 70.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.45
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (CID 111648467) is 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC1CCOC1)NCCc1c[nH]c2cccc(C)c12.I.

What is the InChIKey of 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is VWVQPUUWSFQBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2.HI/c1-3-23-22(24-10-5-12-27-15-18-9-13-28-16-18)25-11-8-19-14-26-20-7-4-6-17(2)21(19)20;/h4,6-7,14,18,26H,3,5,8-13,15-16H2,1-2H3,(H2,23,24,25);1H.

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

1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 514.45 g/mol, XLogP of 3.64, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111648467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).