2-(4-chloro-2-methylphenyl)-2-(3-methoxy-5-methylsulfinylanilino)-1-[5-(trifluoromethyl)-1H-indol-3-yl]ethanone

C26H22ClF3N2O3S — CID 167060775

IUPAC2-(4-chloro-2-methylphenyl)-2-(3-methoxy-5-methylsulfinylanilino)-1-[5-(trifluoromethyl)-1H-indol-3-yl]ethanone
SMILESCOc1cc(NC(C(=O)c2c[nH]c3ccc(C(F)(F)F)cc23)c2ccc(Cl)cc2C)cc(S(C)=O)c1
InChIInChI=1S/C26H22ClF3N2O3S/c1-14-8-16(27)5-6-20(14)24(32-17-10-18(35-2)12-19(11-17)36(3)34)25(33)22-13-31-23-7-4-15(9-21(22)23)26(28,29)30/h4-13,24,31-32H,1-3H3
InChIKeyJADCKQZAIOSDHM-UHFFFAOYSA-N
MW534.99 g/mol
LogP6.93
Rot. Bonds7

About 2-(4-chloro-2-methylphenyl)-2-(3-methoxy-5-methylsulfinylanilino)-1-[5-(trifluoromethyl)-1H-indol-3-yl]ethanone

2-(4-chloro-2-methylphenyl)-2-(3-methoxy-5-methylsulfinylanilino)-1-[5-(trifluoromethyl)-1H-indol-3-yl]ethanone (PubChem CID 167060775) has the molecular formula C26H22ClF3N2O3S and a molecular weight of 534.99 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenyl)-2-(3-methoxy-5-methylsulfinylanilino)-1-[5-(trifluoromethyl)-1H-indol-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenyl)-2-(3-methoxy-5-methylsulfinylanilino)-1-[5-(trifluoromethyl)-1H-indol-3-yl]ethanone
PubChem CID167060775
Molecular FormulaC26H22ClF3N2O3S
Molecular Weight534.99 g/mol
Exact Mass534.10
IUPAC Name2-(4-chloro-2-methylphenyl)-2-(3-methoxy-5-methylsulfinylanilino)-1-[5-(trifluoromethyl)-1H-indol-3-yl]ethanone
SMILESCOc1cc(NC(C(=O)c2c[nH]c3ccc(C(F)(F)F)cc23)c2ccc(Cl)cc2C)cc(S(C)=O)c1
InChIInChI=1S/C26H22ClF3N2O3S/c1-14-8-16(27)5-6-20(14)24(32-17-10-18(35-2)12-19(11-17)36(3)34)25(33)22-13-31-23-7-4-15(9-21(22)23)26(28,29)30/h4-13,24,31-32H,1-3H3
InChIKeyJADCKQZAIOSDHM-UHFFFAOYSA-N
XLogP6.93
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.99
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-2-methylphenyl)-1-(6-fluoro-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 146712155
1-(6-chloro-1H-indol-3-yl)-2-(4-chloro-2-methoxyphenyl)-2-(3-ethoxy-5-methoxyanilino)ethanone
CID 145054302
2-(3-amino-5-methoxyphenoxy)ethanol;2-bromo-2-(4-fluoro-2-methoxyphenyl)-1-[5-(trifluoromethyl)-1H-indol-3-yl]ethanone;2-(4-fluoro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[5-(trifluoromethyl)-1H-indol-3-yl]ethanone
CID 158327208
2-(4-chloro-2-methylphenyl)-1-(3,7-dihydro-2H-furo[3,2-f]indol-5-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 158865273
2-(4-chloro-2-methoxyphenyl)-1-(5-fluoro-7-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 121255142
2-(4-chloro-2-methoxyphenyl)-2-(3-ethylsulfonyl-5-methoxyanilino)-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone
CID 155082357
2-(4-chloro-2-methoxyphenyl)-1-(6-methoxy-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone
CID 122689697
(2R)-2-(4-chloro-2-methoxyphenyl)-1-(4-fluoro-6-methoxy-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 175717039
2-(3,5-dimethoxyanilino)-2-(4-fluorophenyl)-1-[5-(2-hydroxyethyl)-1H-indol-3-yl]ethanone
CID 86729132
2-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-(6-methoxy-5-methyl-1H-indol-3-yl)-2-oxoethyl]amino]-5-methoxyphenoxy]ethanolate
CID 145054291
1-(5-fluoro-6-methoxy-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 121254986
methyl 4-oxo-6-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 115050494

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenyl)-2-(3-methoxy-5-methylsulfinylanilino)-1-[5-(trifluoromethyl)-1H-indol-3-yl]ethanone?
The IUPAC name of 2-(4-chloro-2-methylphenyl)-2-(3-methoxy-5-methylsulfinylanilino)-1-[5-(trifluoromethyl)-1H-indol-3-yl]ethanone (CID 167060775) is 2-(4-chloro-2-methylphenyl)-2-(3-methoxy-5-methylsulfinylanilino)-1-[5-(trifluoromethyl)-1H-indol-3-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-2-methylphenyl)-2-(3-methoxy-5-methylsulfinylanilino)-1-[5-(trifluoromethyl)-1H-indol-3-yl]ethanone?
The canonical SMILES for 2-(4-chloro-2-methylphenyl)-2-(3-methoxy-5-methylsulfinylanilino)-1-[5-(trifluoromethyl)-1H-indol-3-yl]ethanone is COc1cc(NC(C(=O)c2c[nH]c3ccc(C(F)(F)F)cc23)c2ccc(Cl)cc2C)cc(S(C)=O)c1.
What is the InChIKey of 2-(4-chloro-2-methylphenyl)-2-(3-methoxy-5-methylsulfinylanilino)-1-[5-(trifluoromethyl)-1H-indol-3-yl]ethanone?
The InChIKey is JADCKQZAIOSDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N2O3S/c1-14-8-16(27)5-6-20(14)24(32-17-10-18(35-2)12-19(11-17)36(3)34)25(33)22-13-31-23-7-4-15(9-21(22)23)26(28,29)30/h4-13,24,31-32H,1-3H3.
What are the key properties of 2-(4-chloro-2-methylphenyl)-2-(3-methoxy-5-methylsulfinylanilino)-1-[5-(trifluoromethyl)-1H-indol-3-yl]ethanone?
2-(4-chloro-2-methylphenyl)-2-(3-methoxy-5-methylsulfinylanilino)-1-[5-(trifluoromethyl)-1H-indol-3-yl]ethanone has a molecular weight of 534.99 g/mol, XLogP of 6.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenyl)-2-(3-methoxy-5-methylsulfinylanilino)-1-[5-(trifluoromethyl)-1H-indol-3-yl]ethanone is sourced from PubChem (CID 167060775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).