6,7-difluoro-3-(7-fluoro-1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)-1H-indol-2-one

C21H12F3NO4 — CID 172554029

IUPAC6,7-difluoro-3-(7-fluoro-1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)-1H-indol-2-one
SMILESO=C1Nc2c(ccc(F)c2F)C1(c1ccc(O)cc1)c1cc(F)c2c(c1)OCO2
InChIInChI=1S/C21H12F3NO4/c22-14-6-5-13-18(17(14)24)25-20(27)21(13,10-1-3-12(26)4-2-10)11-7-15(23)19-16(8-11)28-9-29-19/h1-8,26H,9H2,(H,25,27)
InChIKeyZLDDITDMBGFDFQ-UHFFFAOYSA-N
MW399.32 g/mol
LogP3.82
Rot. Bonds2

About 6,7-difluoro-3-(7-fluoro-1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)-1H-indol-2-one

6,7-difluoro-3-(7-fluoro-1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)-1H-indol-2-one (PubChem CID 172554029) has the molecular formula C21H12F3NO4 and a molecular weight of 399.32 g/mol. Its IUPAC name is 6,7-difluoro-3-(7-fluoro-1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)-1H-indol-2-one.

Molecular Properties

Compound Name6,7-difluoro-3-(7-fluoro-1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)-1H-indol-2-one
PubChem CID172554029
Molecular FormulaC21H12F3NO4
Molecular Weight399.32 g/mol
Exact Mass399.07
IUPAC Name6,7-difluoro-3-(7-fluoro-1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)-1H-indol-2-one
SMILESO=C1Nc2c(ccc(F)c2F)C1(c1ccc(O)cc1)c1cc(F)c2c(c1)OCO2
InChIInChI=1S/C21H12F3NO4/c22-14-6-5-13-18(17(14)24)25-20(27)21(13,10-1-3-12(26)4-2-10)11-7-15(23)19-16(8-11)28-9-29-19/h1-8,26H,9H2,(H,25,27)
InChIKeyZLDDITDMBGFDFQ-UHFFFAOYSA-N
XLogP3.82
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-difluorophenyl)-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one
CID 25061074
6-[6,7-difluoro-3-(4-hydroxyphenyl)-2-oxo-1H-indol-3-yl]-3H-1,3-benzoxazol-2-one
CID 172554036
6,7-difluoro-3-(4-hydroxyphenyl)-3-(1-hydroxypyrazol-4-yl)-1H-indol-2-one
CID 25059514
3-(2,3-dihydrothiophen-3-yl)-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one
CID 71057079
3-(1,1-dimethyl-3H-2-benzofuran-5-yl)-6,7-difluoro-3-hydroxy-1H-indol-2-one
CID 172554054
5-fluoro-3,3-bis(4-hydroxyphenyl)-1H-indol-2-one
CID 11559077
[4-[6,7-difluoro-3-(4-fluorophenyl)-2-oxo-1H-indol-3-yl]phenyl] 3-piperidin-1-ylpropanoate
CID 59177314
3-cyclohexyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-(cyclopentylmethyl)-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one
CID 160951688
4,6-difluoro-1,3-benzodioxole
CID 90413773
[4-[6,7-difluoro-3-(4-methoxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] 3-(2-aminophenyl)propanoate
CID 68546824
3-tert-butyl-6,7-difluoro-3-hydroxy-1H-indol-2-one
CID 59477486
3-cyclohexyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one
CID 25061846

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-3-(7-fluoro-1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)-1H-indol-2-one?
The IUPAC name of 6,7-difluoro-3-(7-fluoro-1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)-1H-indol-2-one (CID 172554029) is 6,7-difluoro-3-(7-fluoro-1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)-1H-indol-2-one.
What is the SMILES notation for 6,7-difluoro-3-(7-fluoro-1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)-1H-indol-2-one?
The canonical SMILES for 6,7-difluoro-3-(7-fluoro-1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)-1H-indol-2-one is O=C1Nc2c(ccc(F)c2F)C1(c1ccc(O)cc1)c1cc(F)c2c(c1)OCO2.
What is the InChIKey of 6,7-difluoro-3-(7-fluoro-1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)-1H-indol-2-one?
The InChIKey is ZLDDITDMBGFDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3NO4/c22-14-6-5-13-18(17(14)24)25-20(27)21(13,10-1-3-12(26)4-2-10)11-7-15(23)19-16(8-11)28-9-29-19/h1-8,26H,9H2,(H,25,27).
What are the key properties of 6,7-difluoro-3-(7-fluoro-1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)-1H-indol-2-one?
6,7-difluoro-3-(7-fluoro-1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)-1H-indol-2-one has a molecular weight of 399.32 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-3-(7-fluoro-1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)-1H-indol-2-one is sourced from PubChem (CID 172554029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).