[3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium

C₂₇H₂₇ClFN₂O₂+ — CID 139480114

About [3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium

[3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium (PubChem CID 139480114) has the molecular formula C₂₇H₂₇ClFN₂O₂+ and a molecular weight of 465.98 g/mol. Its IUPAC name is [3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium.

Molecular Properties

• Compound Name: [3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium
• PubChem CID: 139480114
• Molecular Formula: C₂₇H₂₇ClFN₂O₂+
• Molecular Weight: 465.98 g/mol
• Exact Mass: 465.17
• IUPAC Name: [3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium
• SMILES: COc1cc(Cl)cc(-c2cccc([N+](C)(C)C)c2)c1CC(=O)c1c[nH]c2cc(F)c(C)cc12
• InChI: InChI=1S/C27H26ClFN2O2/c1-16-9-21-23(15-30-25(21)14-24(16)29)26(32)13-22-20(11-18(28)12-27(22)33-5)17-7-6-8-19(10-17)31(2,3)4/h6-12,14-15H,13H2,1-5H3/p+1
• InChIKey: XJPDGPLNIJMAGI-UHFFFAOYSA-O
• XLogP: 6.57
• TPSA: 42.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.98
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium?

The IUPAC name of [3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium (CID 139480114) is [3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium.

What is the SMILES notation for [3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium?

The canonical SMILES for [3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium is COc1cc(Cl)cc(-c2cccc([N+](C)(C)C)c2)c1CC(=O)c1c[nH]c2cc(F)c(C)cc12.

What is the InChIKey of [3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium?

The InChIKey is XJPDGPLNIJMAGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H26ClFN2O2/c1-16-9-21-23(15-30-25(21)14-24(16)29)26(32)13-22-20(11-18(28)12-27(22)33-5)17-7-6-8-19(10-17)31(2,3)4/h6-12,14-15H,13H2,1-5H3/p+1.

What are the key properties of [3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium?

[3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium has a molecular weight of 465.98 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium is sourced from PubChem (CID 139480114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139480114 — identifiers, structure, computed properties (public domain)

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