3-(4-chloro-2-hydroxyphenyl)-3-hydroxy-1-methyl-6-(trifluoromethyl)indol-2-one

C16H11ClF3NO3 — CID 102119601

IUPAC3-(4-chloro-2-hydroxyphenyl)-3-hydroxy-1-methyl-6-(trifluoromethyl)indol-2-one
SMILESCN1C(=O)C(O)(c2ccc(Cl)cc2O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H11ClF3NO3/c1-21-12-6-8(16(18,19)20)2-4-10(12)15(24,14(21)23)11-5-3-9(17)7-13(11)22/h2-7,22,24H,1H3
InChIKeyXURUIKKUBLVABN-UHFFFAOYSA-N
MW357.72 g/mol
LogP3.28
Rot. Bonds1

About 3-(4-chloro-2-hydroxyphenyl)-3-hydroxy-1-methyl-6-(trifluoromethyl)indol-2-one

3-(4-chloro-2-hydroxyphenyl)-3-hydroxy-1-methyl-6-(trifluoromethyl)indol-2-one (PubChem CID 102119601) has the molecular formula C16H11ClF3NO3 and a molecular weight of 357.72 g/mol. Its IUPAC name is 3-(4-chloro-2-hydroxyphenyl)-3-hydroxy-1-methyl-6-(trifluoromethyl)indol-2-one.

Molecular Properties

Compound Name3-(4-chloro-2-hydroxyphenyl)-3-hydroxy-1-methyl-6-(trifluoromethyl)indol-2-one
PubChem CID102119601
Molecular FormulaC16H11ClF3NO3
Molecular Weight357.72 g/mol
Exact Mass357.04
IUPAC Name3-(4-chloro-2-hydroxyphenyl)-3-hydroxy-1-methyl-6-(trifluoromethyl)indol-2-one
SMILESCN1C(=O)C(O)(c2ccc(Cl)cc2O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H11ClF3NO3/c1-21-12-6-8(16(18,19)20)2-4-10(12)15(24,14(21)23)11-5-3-9(17)7-13(11)22/h2-7,22,24H,1H3
InChIKeyXURUIKKUBLVABN-UHFFFAOYSA-N
XLogP3.28
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.72
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-3-hydroxy-1-methyl-3-(trifluoromethyl)indol-2-one
CID 102474299
3-hydroxy-1-methyl-3-[4-(trifluoromethyl)phenyl]indol-2-one
CID 44603962
3-(4,5-dichloro-2-hydroxyphenyl)-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one
CID 10970879
(3S)-1-benzyl-6-chloro-3-hydroxy-3-[(3R)-1-methyl-2-oxo-5-(trifluoromethyl)-3H-indol-3-yl]indol-2-one
CID 102346099
tert-butyl (3S)-3-(4-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate
CID 11363145
(3S)-3-(5-chloro-2-hydroxyphenyl)-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one
CID 122490665
(3R)-3-(5-chloro-2-hydroxyphenyl)-3-ethyl-6-(trifluoromethyl)-1H-indol-2-one
CID 178002990
1-(5-chloro-2-hydroxyphenyl)-3,4-dihydroxy-6-(trifluoromethyl)-3H-quinoxalin-2-one
CID 67784805
3-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1,2-dihydroindol-3-ol
CID 140974859
(3R)-5-chloro-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]indol-2-one
CID 139255434
3-hydroxy-6-methoxy-1-methyl-3-phenylindol-2-one
CID 139255146
2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]oxyacetic acid
CID 69427073

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-hydroxyphenyl)-3-hydroxy-1-methyl-6-(trifluoromethyl)indol-2-one?
The IUPAC name of 3-(4-chloro-2-hydroxyphenyl)-3-hydroxy-1-methyl-6-(trifluoromethyl)indol-2-one (CID 102119601) is 3-(4-chloro-2-hydroxyphenyl)-3-hydroxy-1-methyl-6-(trifluoromethyl)indol-2-one.
What is the SMILES notation for 3-(4-chloro-2-hydroxyphenyl)-3-hydroxy-1-methyl-6-(trifluoromethyl)indol-2-one?
The canonical SMILES for 3-(4-chloro-2-hydroxyphenyl)-3-hydroxy-1-methyl-6-(trifluoromethyl)indol-2-one is CN1C(=O)C(O)(c2ccc(Cl)cc2O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 3-(4-chloro-2-hydroxyphenyl)-3-hydroxy-1-methyl-6-(trifluoromethyl)indol-2-one?
The InChIKey is XURUIKKUBLVABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO3/c1-21-12-6-8(16(18,19)20)2-4-10(12)15(24,14(21)23)11-5-3-9(17)7-13(11)22/h2-7,22,24H,1H3.
What are the key properties of 3-(4-chloro-2-hydroxyphenyl)-3-hydroxy-1-methyl-6-(trifluoromethyl)indol-2-one?
3-(4-chloro-2-hydroxyphenyl)-3-hydroxy-1-methyl-6-(trifluoromethyl)indol-2-one has a molecular weight of 357.72 g/mol, XLogP of 3.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-hydroxyphenyl)-3-hydroxy-1-methyl-6-(trifluoromethyl)indol-2-one is sourced from PubChem (CID 102119601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).