1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C23H27F2IN4O2 — CID 111888588

About 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111888588) has the molecular formula C23H27F2IN4O2 and a molecular weight of 556.40 g/mol. Its IUPAC name is 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111888588
• Molecular Formula: C23H27F2IN4O2
• Molecular Weight: 556.40 g/mol
• Exact Mass: 556.11
• IUPAC Name: 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCc1cc(F)cc2c1OCOC2)NCCc1c[nH]c2cc(F)ccc12.I
• InChI: InChI=1S/C23H26F2N4O2.HI/c1-2-26-23(28-8-6-16-12-29-21-11-18(24)3-4-20(16)21)27-7-5-15-9-19(25)10-17-13-30-14-31-22(15)17;/h3-4,9-12,29H,2,5-8,13-14H2,1H3,(H2,26,27,28);1H
• InChIKey: LSULTTAQTOPFRM-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 70.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.40
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
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-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111888588) is 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1cc(F)cc2c1OCOC2)NCCc1c[nH]c2cc(F)ccc12.I.

What is the InChIKey of 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is LSULTTAQTOPFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O2.HI/c1-2-26-23(28-8-6-16-12-29-21-11-18(24)3-4-20(16)21)27-7-5-15-9-19(25)10-17-13-30-14-31-22(15)17;/h3-4,9-12,29H,2,5-8,13-14H2,1H3,(H2,26,27,28);1H.

What are the key properties of 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 556.40 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111888588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).