1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide

C22H28FIN4O — CID 109418477

About 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide

1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 109418477) has the molecular formula C22H28FIN4O and a molecular weight of 510.40 g/mol. Its IUPAC name is 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
• PubChem CID: 109418477
• Molecular Formula: C22H28FIN4O
• Molecular Weight: 510.40 g/mol
• Exact Mass: 510.13
• IUPAC Name: 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccccc1)NCCc1c[nH]c2ccc(F)cc12.I
• InChI: InChI=1S/C22H27FN4O.HI/c1-3-24-21(27-15-22(2,28)17-7-5-4-6-8-17)25-12-11-16-14-26-20-10-9-18(23)13-19(16)20;/h4-10,13-14,26,28H,3,11-12,15H2,1-2H3,(H2,24,25,27);1H
• InChIKey: LPYYAHFCZVIPAS-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 72.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.40
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

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-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide (CID 109418477) is 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccccc1)NCCc1c[nH]c2ccc(F)cc12.I.

What is the InChIKey of 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?

The InChIKey is LPYYAHFCZVIPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O.HI/c1-3-24-21(27-15-22(2,28)17-7-5-4-6-8-17)25-12-11-16-14-26-20-10-9-18(23)13-19(16)20;/h4-10,13-14,26,28H,3,11-12,15H2,1-2H3,(H2,24,25,27);1H.

What are the key properties of 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?

1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 510.40 g/mol, XLogP of 3.93, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109418477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).