1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide

C24H29F2IN4O — CID 111887994

About 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide

1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111887994) has the molecular formula C24H29F2IN4O and a molecular weight of 554.42 g/mol. Its IUPAC name is 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111887994
• Molecular Formula: C24H29F2IN4O
• Molecular Weight: 554.42 g/mol
• Exact Mass: 554.14
• IUPAC Name: 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCC1(c2ccc(F)cc2)CCOCC1.I
• InChI: InChI=1S/C24H28F2N4O.HI/c1-27-23(28-11-8-17-15-29-22-14-20(26)6-7-21(17)22)30-16-24(9-12-31-13-10-24)18-2-4-19(25)5-3-18;/h2-7,14-15,29H,8-13,16H2,1H3,(H2,27,28,30);1H
• InChIKey: XOMSDZGGUHOANG-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 61.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.42
LogP ≤ 5	4.52
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-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide (CID 111887994) is 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCC1(c2ccc(F)cc2)CCOCC1.I.

What is the InChIKey of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is XOMSDZGGUHOANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O.HI/c1-27-23(28-11-8-17-15-29-22-14-20(26)6-7-21(17)22)30-16-24(9-12-31-13-10-24)18-2-4-19(25)5-3-18;/h2-7,14-15,29H,8-13,16H2,1H3,(H2,27,28,30);1H.

What are the key properties of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?

1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 554.42 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111887994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).