(3S)-3-(4-hydroxyphenyl)-3-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-7-(trifluoromethyl)-1H-indol-2-one

C23H17F6NO3 — CID 166727499

IUPAC(3S)-3-(4-hydroxyphenyl)-3-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-7-(trifluoromethyl)-1H-indol-2-one
SMILESCC1([C@@]2(c3ccc(O)cc3)C(=O)Nc3c(C(F)(F)F)cccc32)C=CC(OC(F)(F)F)=CC1
InChIInChI=1S/C23H17F6NO3/c1-20(11-9-15(10-12-20)33-23(27,28)29)21(13-5-7-14(31)8-6-13)16-3-2-4-17(22(24,25)26)18(16)30-19(21)32/h2-11,31H,12H2,1H3,(H,30,32)/t20?,21-/m1/s1
InChIKeyYHKCYJXDSRQJDO-BPGUCPLFSA-N
MW469.38 g/mol
LogP6.04
Rot. Bonds3

About (3S)-3-(4-hydroxyphenyl)-3-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-7-(trifluoromethyl)-1H-indol-2-one

(3S)-3-(4-hydroxyphenyl)-3-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-7-(trifluoromethyl)-1H-indol-2-one (PubChem CID 166727499) has the molecular formula C23H17F6NO3 and a molecular weight of 469.38 g/mol. Its IUPAC name is (3S)-3-(4-hydroxyphenyl)-3-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-7-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-(4-hydroxyphenyl)-3-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-7-(trifluoromethyl)-1H-indol-2-one
PubChem CID166727499
Molecular FormulaC23H17F6NO3
Molecular Weight469.38 g/mol
Exact Mass469.11
IUPAC Name(3S)-3-(4-hydroxyphenyl)-3-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-7-(trifluoromethyl)-1H-indol-2-one
SMILESCC1([C@@]2(c3ccc(O)cc3)C(=O)Nc3c(C(F)(F)F)cccc32)C=CC(OC(F)(F)F)=CC1
InChIInChI=1S/C23H17F6NO3/c1-20(11-9-15(10-12-20)33-23(27,28)29)21(13-5-7-14(31)8-6-13)16-3-2-4-17(22(24,25)26)18(16)30-19(21)32/h2-11,31H,12H2,1H3,(H,30,32)/t20?,21-/m1/s1
InChIKeyYHKCYJXDSRQJDO-BPGUCPLFSA-N
XLogP6.04
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.38
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-cyclopropylethynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one
CID 172554055
3-(4-hydroxyphenyl)-3-pentyl-7-(trifluoromethyl)-1H-indol-2-one
CID 178161957
3-(4-hydroxyphenyl)-3-piperidin-4-yl-7-(trifluoromethyl)-1H-indol-2-one
CID 178162006
7'-(trifluoromethyl)spiro[1,3-dithiolane-2,3'-1H-indole]-2'-one
CID 2221771
3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one
CID 172554047
3-(3,3-diaminohept-6-ynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one
CID 178161960
3,3-dimethyl-6-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115098409
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-butyl-3-ethyl-7-(trifluoromethyl)-1H-indol-2-one
CID 106702215
ethyl 2-[3-hydroxy-2-oxo-7-(trifluoromethyl)-1H-indol-3-yl]-2-iminoacetate
CID 123507982
3-ethyl-3-methyl-7-(trifluoromethoxy)-1H-indol-2-one
CID 106702156

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-hydroxyphenyl)-3-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-7-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of (3S)-3-(4-hydroxyphenyl)-3-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-7-(trifluoromethyl)-1H-indol-2-one (CID 166727499) is (3S)-3-(4-hydroxyphenyl)-3-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-7-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for (3S)-3-(4-hydroxyphenyl)-3-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-7-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for (3S)-3-(4-hydroxyphenyl)-3-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-7-(trifluoromethyl)-1H-indol-2-one is CC1([C@@]2(c3ccc(O)cc3)C(=O)Nc3c(C(F)(F)F)cccc32)C=CC(OC(F)(F)F)=CC1.
What is the InChIKey of (3S)-3-(4-hydroxyphenyl)-3-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-7-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is YHKCYJXDSRQJDO-BPGUCPLFSA-N. The full InChI is InChI=1S/C23H17F6NO3/c1-20(11-9-15(10-12-20)33-23(27,28)29)21(13-5-7-14(31)8-6-13)16-3-2-4-17(22(24,25)26)18(16)30-19(21)32/h2-11,31H,12H2,1H3,(H,30,32)/t20?,21-/m1/s1.
What are the key properties of (3S)-3-(4-hydroxyphenyl)-3-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-7-(trifluoromethyl)-1H-indol-2-one?
(3S)-3-(4-hydroxyphenyl)-3-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-7-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 469.38 g/mol, XLogP of 6.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-hydroxyphenyl)-3-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-7-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 166727499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).