2-(4-chlorophenyl)-1-[5-fluoro-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone

C26H23ClF4N2O4 — CID 131964289

About 2-(4-chlorophenyl)-1-[5-fluoro-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone

2-(4-chlorophenyl)-1-[5-fluoro-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone (PubChem CID 131964289) has the molecular formula C26H23ClF4N2O4 and a molecular weight of 538.93 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[5-fluoro-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-1-[5-fluoro-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
• PubChem CID: 131964289
• Molecular Formula: C26H23ClF4N2O4
• Molecular Weight: 538.93 g/mol
• Exact Mass: 538.13
• IUPAC Name: 2-(4-chlorophenyl)-1-[5-fluoro-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
• SMILES: COc1cc(NC(C(=O)N2CCc3cc(F)c(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCO)c1
• InChI: InChI=1S/C26H23ClF4N2O4/c1-36-19-11-18(12-20(13-19)37-9-8-34)32-24(15-2-4-17(27)5-3-15)25(35)33-7-6-16-10-22(28)21(14-23(16)33)26(29,30)31/h2-5,10-14,24,32,34H,6-9H2,1H3
• InChIKey: JLQGSNHPBVTYGR-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.93
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[5-fluoro-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone?

The IUPAC name of 2-(4-chlorophenyl)-1-[5-fluoro-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone (CID 131964289) is 2-(4-chlorophenyl)-1-[5-fluoro-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone.

What is the SMILES notation for 2-(4-chlorophenyl)-1-[5-fluoro-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone?

The canonical SMILES for 2-(4-chlorophenyl)-1-[5-fluoro-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone is COc1cc(NC(C(=O)N2CCc3cc(F)c(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCO)c1.

What is the InChIKey of 2-(4-chlorophenyl)-1-[5-fluoro-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone?

The InChIKey is JLQGSNHPBVTYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF4N2O4/c1-36-19-11-18(12-20(13-19)37-9-8-34)32-24(15-2-4-17(27)5-3-15)25(35)33-7-6-16-10-22(28)21(14-23(16)33)26(29,30)31/h2-5,10-14,24,32,34H,6-9H2,1H3.

What are the key properties of 2-(4-chlorophenyl)-1-[5-fluoro-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone?

2-(4-chlorophenyl)-1-[5-fluoro-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone has a molecular weight of 538.93 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-1-[5-fluoro-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone is sourced from PubChem (CID 131964289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).