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

C27H26ClF3N2O5 — CID 158135044

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

2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[5-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone (PubChem CID 158135044) has the molecular formula C27H26ClF3N2O5 and a molecular weight of 550.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[5-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[5-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone
• PubChem CID: 158135044
• Molecular Formula: C27H26ClF3N2O5
• Molecular Weight: 550.96 g/mol
• Exact Mass: 550.15
• IUPAC Name: 2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[5-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone
• SMILES: COc1cc(NC(C(=O)N2CCc3cc(C)c(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCO)c1
• InChI: InChI=1S/C27H26ClF3N2O5/c1-16-11-18-7-8-33(23(18)15-24(16)38-27(29,30)31)26(35)25(17-3-5-19(28)6-4-17)32-20-12-21(36-2)14-22(13-20)37-10-9-34/h3-6,11-15,25,32,34H,7-10H2,1-2H3
• InChIKey: OVEBJZSSCOTCJJ-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 80.26 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	550.96
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[5-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone (CID 158135044) is 2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[5-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone.

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

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

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

The InChIKey is OVEBJZSSCOTCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N2O5/c1-16-11-18-7-8-33(23(18)15-24(16)38-27(29,30)31)26(35)25(17-3-5-19(28)6-4-17)32-20-12-21(36-2)14-22(13-20)37-10-9-34/h3-6,11-15,25,32,34H,7-10H2,1-2H3.

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

2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[5-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 550.96 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[5-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 158135044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).