2-fluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C29H25FN3O+ — CID 153464529

About 2-fluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

2-fluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464529) has the molecular formula C29H25FN3O+ and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-fluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-fluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 153464529
• Molecular Formula: C29H25FN3O+
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.20
• IUPAC Name: 2-fluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc2c(oc3nc(F)ccc32)c1-c1n(-c2ccccc2C(C)C)c2ccccc2[n+]1C
• InChI: InChI=1S/C29H25FN3O/c1-17(2)19-9-5-6-10-22(19)33-24-12-8-7-11-23(24)32(4)29(33)26-18(3)13-14-20-21-15-16-25(30)31-28(21)34-27(20)26/h5-17H,1-4H3/q+1
• InChIKey: BMVIJLPANQILMH-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 34.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2-fluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 153464529) is 2-fluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 2-fluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2-fluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(F)ccc32)c1-c1n(-c2ccccc2C(C)C)c2ccccc2[n+]1C.

What is the InChIKey of 2-fluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is BMVIJLPANQILMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN3O/c1-17(2)19-9-5-6-10-22(19)33-24-12-8-7-11-23(24)32(4)29(33)26-18(3)13-14-20-21-15-16-25(30)31-28(21)34-27(20)26/h5-17H,1-4H3/q+1.

What are the key properties of 2-fluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

2-fluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 450.54 g/mol, XLogP of 6.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).