3-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propyl-trimethylazanium bromide

C25H27BrF2N6O — CID 18385252

About 3-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propyl-trimethylazanium bromide

3-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propyl-trimethylazanium bromide (PubChem CID 18385252) has the molecular formula C25H27BrF2N6O and a molecular weight of 545.43 g/mol. Its IUPAC name is 3-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propyl-trimethylazanium bromide.

Molecular Properties

• Compound Name: 3-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propyl-trimethylazanium bromide
• PubChem CID: 18385252
• Molecular Formula: C25H27BrF2N6O
• Molecular Weight: 545.43 g/mol
• Exact Mass: 544.14
• IUPAC Name: 3-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propyl-trimethylazanium bromide
• SMILES: Cn1cc(-c2n[nH]c(=O)n2-c2cn(CCC[N+](C)(C)C)c3ccc(F)cc23)c2cc(F)ccc21.[Br-]
• InChI: InChI=1S/C25H26F2N6O.BrH/c1-30-14-20(18-12-16(26)6-8-21(18)30)24-28-29-25(34)32(24)23-15-31(10-5-11-33(2,3)4)22-9-7-17(27)13-19(22)23;/h6-9,12-15H,5,10-11H2,1-4H3;1H
• InChIKey: BAWSTWNYBPTFGS-UHFFFAOYSA-N
• XLogP: 1.05
• TPSA: 60.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.43
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propyl-trimethylazanium bromide?

The IUPAC name of 3-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propyl-trimethylazanium bromide (CID 18385252) is 3-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propyl-trimethylazanium bromide.

What is the SMILES notation for 3-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propyl-trimethylazanium bromide?

The canonical SMILES for 3-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propyl-trimethylazanium bromide is Cn1cc(-c2n[nH]c(=O)n2-c2cn(CCC[N+](C)(C)C)c3ccc(F)cc23)c2cc(F)ccc21.[Br-].

What is the InChIKey of 3-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propyl-trimethylazanium bromide?

The InChIKey is BAWSTWNYBPTFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O.BrH/c1-30-14-20(18-12-16(26)6-8-21(18)30)24-28-29-25(34)32(24)23-15-31(10-5-11-33(2,3)4)22-9-7-17(27)13-19(22)23;/h6-9,12-15H,5,10-11H2,1-4H3;1H.

What are the key properties of 3-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propyl-trimethylazanium bromide?

3-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propyl-trimethylazanium bromide has a molecular weight of 545.43 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propyl-trimethylazanium bromide is sourced from PubChem (CID 18385252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).