3-(4-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one

C22H13F6NO3 — CID 146663191

IUPAC3-(4-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one
SMILESO=C1Nc2c(C(F)(F)F)cccc2C1(c1ccc(O)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H13F6NO3/c23-21(24,25)17-3-1-2-16-18(17)29-19(31)20(16,12-4-8-14(30)9-5-12)13-6-10-15(11-7-13)32-22(26,27)28/h1-11,30H,(H,29,31)
InChIKeyZFSRXAHDJSCEDS-UHFFFAOYSA-N
MW453.34 g/mol
LogP5.60
Rot. Bonds3

About 3-(4-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one

3-(4-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one (PubChem CID 146663191) has the molecular formula C22H13F6NO3 and a molecular weight of 453.34 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one
PubChem CID146663191
Molecular FormulaC22H13F6NO3
Molecular Weight453.34 g/mol
Exact Mass453.08
IUPAC Name3-(4-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one
SMILESO=C1Nc2c(C(F)(F)F)cccc2C1(c1ccc(O)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H13F6NO3/c23-21(24,25)17-3-1-2-16-18(17)29-19(31)20(16,12-4-8-14(30)9-5-12)13-6-10-15(11-7-13)32-22(26,27)28/h1-11,30H,(H,29,31)
InChIKeyZFSRXAHDJSCEDS-UHFFFAOYSA-N
XLogP5.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.34
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of 3-(4-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one (CID 146663191) is 3-(4-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for 3-(4-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for 3-(4-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one is O=C1Nc2c(C(F)(F)F)cccc2C1(c1ccc(O)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is ZFSRXAHDJSCEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F6NO3/c23-21(24,25)17-3-1-2-16-18(17)29-19(31)20(16,12-4-8-14(30)9-5-12)13-6-10-15(11-7-13)32-22(26,27)28/h1-11,30H,(H,29,31).
What are the key properties of 3-(4-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one?
3-(4-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 453.34 g/mol, XLogP of 5.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 146663191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).