3-(4-hydroxyphenyl)-3-pentyl-7-(trifluoromethyl)-1H-indol-2-one

C20H20F3NO2 — CID 178161957

IUPAC3-(4-hydroxyphenyl)-3-pentyl-7-(trifluoromethyl)-1H-indol-2-one
SMILESCCCCCC1(c2ccc(O)cc2)C(=O)Nc2c(C(F)(F)F)cccc21
InChIInChI=1S/C20H20F3NO2/c1-2-3-4-12-19(13-8-10-14(25)11-9-13)15-6-5-7-16(20(21,22)23)17(15)24-18(19)26/h5-11,25H,2-4,12H2,1H3,(H,24,26)
InChIKeyCCVASTOLOVWTRK-UHFFFAOYSA-N
MW363.38 g/mol
LogP5.23
Rot. Bonds5

About 3-(4-hydroxyphenyl)-3-pentyl-7-(trifluoromethyl)-1H-indol-2-one

3-(4-hydroxyphenyl)-3-pentyl-7-(trifluoromethyl)-1H-indol-2-one (PubChem CID 178161957) has the molecular formula C20H20F3NO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-3-pentyl-7-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-3-pentyl-7-(trifluoromethyl)-1H-indol-2-one
PubChem CID178161957
Molecular FormulaC20H20F3NO2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Name3-(4-hydroxyphenyl)-3-pentyl-7-(trifluoromethyl)-1H-indol-2-one
SMILESCCCCCC1(c2ccc(O)cc2)C(=O)Nc2c(C(F)(F)F)cccc21
InChIInChI=1S/C20H20F3NO2/c1-2-3-4-12-19(13-8-10-14(25)11-9-13)15-6-5-7-16(20(21,22)23)17(15)24-18(19)26/h5-11,25H,2-4,12H2,1H3,(H,24,26)
InChIKeyCCVASTOLOVWTRK-UHFFFAOYSA-N
XLogP5.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.38
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3,3-diaminohept-6-ynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one
CID 178161960
3-butyl-3-ethyl-7-(trifluoromethyl)-1H-indol-2-one
CID 106702215
3-cyclohexyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;3-cyclopentyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;6-fluoro-3-(4-hydroxyphenyl)-7-methyl-3-pentyl-1H-indol-2-one
CID 159355444
3-(4-hydroxyphenyl)-3-piperidin-4-yl-7-(trifluoromethyl)-1H-indol-2-one
CID 178162006
3-(2-cyclopropylethynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one
CID 172554055
(3S)-3-(4-hydroxyphenyl)-3-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-7-(trifluoromethyl)-1H-indol-2-one
CID 166727499
3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one
CID 172554047
7'-(trifluoromethyl)spiro[1,3-dithiolane-2,3'-1H-indole]-2'-one
CID 2221771
ethyl 2-[3-hydroxy-2-oxo-7-(trifluoromethyl)-1H-indol-3-yl]-2-iminoacetate
CID 123507982
3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-hydroxy-7-(trifluoromethyl)-1H-indol-2-one
CID 169099340
[4-[2-oxo-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-7-(trifluoromethyl)-1H-indol-3-yl]phenyl] acetate
CID 178162018
3-benzyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-ethynyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one
CID 87555286

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-3-pentyl-7-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of 3-(4-hydroxyphenyl)-3-pentyl-7-(trifluoromethyl)-1H-indol-2-one (CID 178161957) is 3-(4-hydroxyphenyl)-3-pentyl-7-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for 3-(4-hydroxyphenyl)-3-pentyl-7-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for 3-(4-hydroxyphenyl)-3-pentyl-7-(trifluoromethyl)-1H-indol-2-one is CCCCCC1(c2ccc(O)cc2)C(=O)Nc2c(C(F)(F)F)cccc21.
What is the InChIKey of 3-(4-hydroxyphenyl)-3-pentyl-7-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is CCVASTOLOVWTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO2/c1-2-3-4-12-19(13-8-10-14(25)11-9-13)15-6-5-7-16(20(21,22)23)17(15)24-18(19)26/h5-11,25H,2-4,12H2,1H3,(H,24,26).
What are the key properties of 3-(4-hydroxyphenyl)-3-pentyl-7-(trifluoromethyl)-1H-indol-2-one?
3-(4-hydroxyphenyl)-3-pentyl-7-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 363.38 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-3-pentyl-7-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 178161957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).