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

C26H24ClF3N2O4 — CID 131964279

IUPAC2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
SMILESCOc1cc(NC(C(=O)N2CCc3ccc(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCO)c1
InChIInChI=1S/C26H24ClF3N2O4/c1-35-21-13-20(14-22(15-21)36-11-10-33)31-24(17-3-6-19(27)7-4-17)25(34)32-9-8-16-2-5-18(12-23(16)32)26(28,29)30/h2-7,12-15,24,31,33H,8-11H2,1H3
InChIKeyMQVWLIMHQAZAPP-UHFFFAOYSA-N
MW520.94 g/mol
LogP5.48
Rot. Bonds8

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

2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone (PubChem CID 131964279) has the molecular formula C26H24ClF3N2O4 and a molecular weight of 520.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
PubChem CID131964279
Molecular FormulaC26H24ClF3N2O4
Molecular Weight520.94 g/mol
Exact Mass520.14
IUPAC Name2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
SMILESCOc1cc(NC(C(=O)N2CCc3ccc(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCO)c1
InChIInChI=1S/C26H24ClF3N2O4/c1-35-21-13-20(14-22(15-21)36-11-10-33)31-24(17-3-6-19(27)7-4-17)25(34)32-9-8-16-2-5-18(12-23(16)32)26(28,29)30/h2-7,12-15,24,31,33H,8-11H2,1H3
InChIKeyMQVWLIMHQAZAPP-UHFFFAOYSA-N
XLogP5.48
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.94
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-1-[5-fluoro-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 131964289
2-(4-chlorophenyl)-1-(5,6-dimethyl-2,3-dihydroindol-1-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 157262535
2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[5-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone
CID 158135044
4-[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid
CID 172872934
2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone
CID 131964266
tert-butyl 4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate;4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid
CID 160558883
cis-(1R,2R)-2-[[3-[[(1S)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid
CID 162370707
(2R)-2-(4-chloro-2-fluorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 175715763
(2R)-2-(4-chloro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 175715816
methyl 3-[[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate
CID 175762934
methyl 3-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate
CID 135385498
(3R)-3-[[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutene-1-carboxylic acid
CID 154620363

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone (CID 131964279) is 2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone is COc1cc(NC(C(=O)N2CCc3ccc(C(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-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is MQVWLIMHQAZAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N2O4/c1-35-21-13-20(14-22(15-21)36-11-10-33)31-24(17-3-6-19(27)7-4-17)25(34)32-9-8-16-2-5-18(12-23(16)32)26(28,29)30/h2-7,12-15,24,31,33H,8-11H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone?
2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 520.94 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 131964279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).