[2-(1H-indol-3-yl)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate

C27H21F3N2O6 — CID 2472823

About [2-(1H-indol-3-yl)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate

[2-(1H-indol-3-yl)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate (PubChem CID 2472823) has the molecular formula C27H21F3N2O6 and a molecular weight of 526.47 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate.

Molecular Properties

• Compound Name: [2-(1H-indol-3-yl)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
• PubChem CID: 2472823
• Molecular Formula: C27H21F3N2O6
• Molecular Weight: 526.47 g/mol
• Exact Mass: 526.14
• IUPAC Name: [2-(1H-indol-3-yl)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
• SMILES: COc1cc(C(=O)OCC(=O)c2c[nH]c3ccccc23)ccc1OCC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C27H21F3N2O6/c1-36-24-12-16(26(35)38-14-22(33)18-13-31-20-8-4-2-6-17(18)20)10-11-23(24)37-15-25(34)32-21-9-5-3-7-19(21)27(28,29)30/h2-13,31H,14-15H2,1H3,(H,32,34)
• InChIKey: LCCSGOFUPQJCDJ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 106.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate?

The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate (CID 2472823) is [2-(1H-indol-3-yl)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate.

What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate?

The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate is COc1cc(C(=O)OCC(=O)c2c[nH]c3ccccc23)ccc1OCC(=O)Nc1ccccc1C(F)(F)F.

What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate?

The InChIKey is LCCSGOFUPQJCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O6/c1-36-24-12-16(26(35)38-14-22(33)18-13-31-20-8-4-2-6-17(18)20)10-11-23(24)37-15-25(34)32-21-9-5-3-7-19(21)27(28,29)30/h2-13,31H,14-15H2,1H3,(H,32,34).

What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate?

[2-(1H-indol-3-yl)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate has a molecular weight of 526.47 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1H-indol-3-yl)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate is sourced from PubChem (CID 2472823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).