[3-(methoxymethyl)-1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidin-1-ium-1-yl] 2,2,2-trifluoroacetate

C28H29F3N3O5+ — CID 87775739

About [3-(methoxymethyl)-1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidin-1-ium-1-yl] 2,2,2-trifluoroacetate

[3-(methoxymethyl)-1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87775739) has the molecular formula C28H29F3N3O5+ and a molecular weight of 544.55 g/mol. Its IUPAC name is [3-(methoxymethyl)-1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-(methoxymethyl)-1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidin-1-ium-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 87775739
• Molecular Formula: C28H29F3N3O5+
• Molecular Weight: 544.55 g/mol
• Exact Mass: 544.21
• IUPAC Name: [3-(methoxymethyl)-1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidin-1-ium-1-yl] 2,2,2-trifluoroacetate
• SMILES: COCC1CCC[N+](CCOc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)(OC(=O)C(F)(F)F)C1
• InChI: InChI=1S/C28H28F3N3O5/c1-37-17-18-5-4-10-34(16-18,39-27(36)28(29,30)31)11-12-38-21-8-9-24-20(13-21)15-25(32-24)22-14-19-6-2-3-7-23(19)33-26(22)35/h2-3,6-9,13-15,18,32H,4-5,10-12,16-17H2,1H3/p+1
• InChIKey: SNHHIYXOMKVSHZ-UHFFFAOYSA-O
• XLogP: 4.95
• TPSA: 93.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.55
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
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-(methoxymethyl)-1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-(methoxymethyl)-1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 87775739) is [3-(methoxymethyl)-1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidin-1-ium-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-(methoxymethyl)-1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-(methoxymethyl)-1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidin-1-ium-1-yl] 2,2,2-trifluoroacetate is COCC1CCC[N+](CCOc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)(OC(=O)C(F)(F)F)C1.

What is the InChIKey of [3-(methoxymethyl)-1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is SNHHIYXOMKVSHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H28F3N3O5/c1-37-17-18-5-4-10-34(16-18,39-27(36)28(29,30)31)11-12-38-21-8-9-24-20(13-21)15-25(32-24)22-14-19-6-2-3-7-23(19)33-26(22)35/h2-3,6-9,13-15,18,32H,4-5,10-12,16-17H2,1H3/p+1.

What are the key properties of [3-(methoxymethyl)-1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidin-1-ium-1-yl] 2,2,2-trifluoroacetate?

[3-(methoxymethyl)-1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 544.55 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(methoxymethyl)-1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87775739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).