[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 3-methylbutanoate

C22H20ClF4NO4 — CID 58787653

IUPAC[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 3-methylbutanoate
SMILESCOc1ccc(Cl)cc1C1(F)C(=O)N(COC(=O)CC(C)C)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H20ClF4NO4/c1-12(2)8-19(29)32-11-28-17-9-13(22(25,26)27)4-6-15(17)21(24,20(28)30)16-10-14(23)5-7-18(16)31-3/h4-7,9-10,12H,8,11H2,1-3H3
InChIKeyKWLTUWXHJVTBJF-UHFFFAOYSA-N
MW473.85 g/mol
LogP5.47
Rot. Bonds6

About [3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 3-methylbutanoate

[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 3-methylbutanoate (PubChem CID 58787653) has the molecular formula C22H20ClF4NO4 and a molecular weight of 473.85 g/mol. Its IUPAC name is [3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 3-methylbutanoate
PubChem CID58787653
Molecular FormulaC22H20ClF4NO4
Molecular Weight473.85 g/mol
Exact Mass473.10
IUPAC Name[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 3-methylbutanoate
SMILESCOc1ccc(Cl)cc1C1(F)C(=O)N(COC(=O)CC(C)C)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H20ClF4NO4/c1-12(2)8-19(29)32-11-28-17-9-13(22(25,26)27)4-6-15(17)21(24,20(28)30)16-10-14(23)5-7-18(16)31-3/h4-7,9-10,12H,8,11H2,1-3H3
InChIKeyKWLTUWXHJVTBJF-UHFFFAOYSA-N
XLogP5.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.85
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methylbutanoyloxymethyl 3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate
CID 58787659
2-[[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methoxycarbonyl]pentanedioic acid
CID 69428171
2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]oxyacetic acid
CID 69427073
(2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]carbamoylamino]butanedioic acid
CID 69427063
(2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]amino]-3-phenylpropanoic acid
CID 69428151
tert-butyl (3S)-3-(4-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate
CID 11363145
3-[5-chloro-2-(tritritiomethoxy)phenyl]-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one
CID 11079059
3-(5-chloro-2-methoxyphenyl)-1-methyl-6-(trifluoromethyl)-3H-indol-2-one
CID 163926560
1-methoxy-2-(2-methylpropoxy)-4-(trifluoromethyl)benzene
CID 163970226
1-(5-chloro-2-methoxyphenyl)-3,3-diethyl-6-(trifluoromethyl)-4H-quinoxalin-2-one
CID 139659921
2-(5-chloro-2-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 15907736
2-[2-chloro-5-ethyl-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 71251582

Frequently Asked Questions

What is the IUPAC name of [3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 3-methylbutanoate?
The IUPAC name of [3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 3-methylbutanoate (CID 58787653) is [3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 3-methylbutanoate?
The canonical SMILES for [3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 3-methylbutanoate is COc1ccc(Cl)cc1C1(F)C(=O)N(COC(=O)CC(C)C)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of [3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 3-methylbutanoate?
The InChIKey is KWLTUWXHJVTBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF4NO4/c1-12(2)8-19(29)32-11-28-17-9-13(22(25,26)27)4-6-15(17)21(24,20(28)30)16-10-14(23)5-7-18(16)31-3/h4-7,9-10,12H,8,11H2,1-3H3.
What are the key properties of [3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 3-methylbutanoate?
[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 3-methylbutanoate has a molecular weight of 473.85 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 58787653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).