5-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-2,3-dihydroindole

C28H24FN2O+ — CID 166051306

About 5-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-2,3-dihydroindole

5-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-2,3-dihydroindole (PubChem CID 166051306) has the molecular formula C28H24FN2O+ and a molecular weight of 423.51 g/mol. Its IUPAC name is 5-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-2,3-dihydroindole.

Molecular Properties

• Compound Name: 5-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-2,3-dihydroindole
• PubChem CID: 166051306
• Molecular Formula: C28H24FN2O+
• Molecular Weight: 423.51 g/mol
• Exact Mass: 423.19
• IUPAC Name: 5-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-2,3-dihydroindole
• SMILES: Cc1ccc2c(oc3c(-c4ccc5c(c4)CCN5C)c(F)ccc32)c1-c1cccc[n+]1C
• InChI: InChI=1S/C28H24FN2O/c1-17-7-9-20-21-10-11-22(29)26(19-8-12-23-18(16-19)13-15-31(23)3)28(21)32-27(20)25(17)24-6-4-5-14-30(24)2/h4-12,14,16H,13,15H2,1-3H3/q+1
• InChIKey: RWXRQXWTCFRUDG-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 20.26 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.51
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-2,3-dihydroindole?

The IUPAC name of 5-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-2,3-dihydroindole (CID 166051306) is 5-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-2,3-dihydroindole.

What is the SMILES notation for 5-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-2,3-dihydroindole?

The canonical SMILES for 5-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-2,3-dihydroindole is Cc1ccc2c(oc3c(-c4ccc5c(c4)CCN5C)c(F)ccc32)c1-c1cccc[n+]1C.

What is the InChIKey of 5-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-2,3-dihydroindole?

The InChIKey is RWXRQXWTCFRUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN2O/c1-17-7-9-20-21-10-11-22(29)26(19-8-12-23-18(16-19)13-15-31(23)3)28(21)32-27(20)25(17)24-6-4-5-14-30(24)2/h4-12,14,16H,13,15H2,1-3H3/q+1.

What are the key properties of 5-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-2,3-dihydroindole?

5-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-2,3-dihydroindole has a molecular weight of 423.51 g/mol, XLogP of 6.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-2,3-dihydroindole is sourced from PubChem (CID 166051306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).