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

C23H25FIN5 — CID 111972617

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

1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide (PubChem CID 111972617) has the molecular formula C23H25FIN5 and a molecular weight of 517.39 g/mol. Its IUPAC name is 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111972617
• Molecular Formula: C23H25FIN5
• Molecular Weight: 517.39 g/mol
• Exact Mass: 517.11
• IUPAC Name: 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nccc2ccccc12)NCCc1c[nH]c2ccc(F)cc12.I
• InChI: InChI=1S/C23H24FN5.HI/c1-2-25-23(29-15-22-19-6-4-3-5-16(19)9-11-26-22)27-12-10-17-14-28-21-8-7-18(24)13-20(17)21;/h3-9,11,13-14,28H,2,10,12,15H2,1H3,(H2,25,27,29);1H
• InChIKey: FXXXOECAGZRJJG-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 65.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.39
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
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-(isoquinolin-1-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide (CID 111972617) is 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nccc2ccccc12)NCCc1c[nH]c2ccc(F)cc12.I.

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

The InChIKey is FXXXOECAGZRJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5.HI/c1-2-25-23(29-15-22-19-6-4-3-5-16(19)9-11-26-22)27-12-10-17-14-28-21-8-7-18(24)13-20(17)21;/h3-9,11,13-14,28H,2,10,12,15H2,1H3,(H2,25,27,29);1H.

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

1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide has a molecular weight of 517.39 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 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-(isoquinolin-1-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111972617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).