2-fluoro-6-methyl-7-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine

C24H17FN3O+ — CID 148729310

About 2-fluoro-6-methyl-7-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine

2-fluoro-6-methyl-7-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 148729310) has the molecular formula C24H17FN3O+ and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-fluoro-6-methyl-7-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-fluoro-6-methyl-7-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 148729310
• Molecular Formula: C24H17FN3O+
• Molecular Weight: 382.42 g/mol
• Exact Mass: 382.14
• IUPAC Name: 2-fluoro-6-methyl-7-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1cc2c(cc1-n1c3ccccc3c3ccc[n+](C)c31)oc1nc(F)ccc12
• InChI: InChI=1S/C24H17FN3O/c1-14-12-18-16-9-10-22(25)26-23(16)29-21(18)13-20(14)28-19-8-4-3-6-15(19)17-7-5-11-27(2)24(17)28/h3-13H,1-2H3/q+1
• InChIKey: XVTKVRLYSHYTOV-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 34.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.42
LogP ≤ 5	5.35
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-6-methyl-7-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2-fluoro-6-methyl-7-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine (CID 148729310) is 2-fluoro-6-methyl-7-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 2-fluoro-6-methyl-7-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2-fluoro-6-methyl-7-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine is Cc1cc2c(cc1-n1c3ccccc3c3ccc[n+](C)c31)oc1nc(F)ccc12.

What is the InChIKey of 2-fluoro-6-methyl-7-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is XVTKVRLYSHYTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN3O/c1-14-12-18-16-9-10-22(25)26-23(16)29-21(18)13-20(14)28-19-8-4-3-6-15(19)17-7-5-11-27(2)24(17)28/h3-13H,1-2H3/q+1.

What are the key properties of 2-fluoro-6-methyl-7-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine?

2-fluoro-6-methyl-7-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 382.42 g/mol, XLogP of 5.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-6-methyl-7-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 148729310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).