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

C22H13F6NO4 — CID 157035424

IUPAC(3S)-3-(3,4-dihydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one
SMILESO=C1Nc2c(C(F)(F)F)cccc2[C@]1(c1ccc(OC(F)(F)F)cc1)c1ccc(O)c(O)c1
InChIInChI=1S/C22H13F6NO4/c23-21(24,25)15-3-1-2-14-18(15)29-19(32)20(14,12-6-9-16(30)17(31)10-12)11-4-7-13(8-5-11)33-22(26,27)28/h1-10,30-31H,(H,29,32)/t20-/m0/s1
InChIKeyWAAFGTPIDGNWQA-FQEVSTJZSA-N
MW469.34 g/mol
LogP5.30
Rot. Bonds3

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

(3S)-3-(3,4-dihydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one (PubChem CID 157035424) has the molecular formula C22H13F6NO4 and a molecular weight of 469.34 g/mol. Its IUPAC name is (3S)-3-(3,4-dihydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-(3,4-dihydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one
PubChem CID157035424
Molecular FormulaC22H13F6NO4
Molecular Weight469.34 g/mol
Exact Mass469.07
IUPAC Name(3S)-3-(3,4-dihydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one
SMILESO=C1Nc2c(C(F)(F)F)cccc2[C@]1(c1ccc(OC(F)(F)F)cc1)c1ccc(O)c(O)c1
InChIInChI=1S/C22H13F6NO4/c23-21(24,25)15-3-1-2-14-18(15)29-19(32)20(14,12-6-9-16(30)17(31)10-12)11-4-7-13(8-5-11)33-22(26,27)28/h1-10,30-31H,(H,29,32)/t20-/m0/s1
InChIKeyWAAFGTPIDGNWQA-FQEVSTJZSA-N
XLogP5.30
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.34
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dihydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of (3S)-3-(3,4-dihydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one (CID 157035424) is (3S)-3-(3,4-dihydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for (3S)-3-(3,4-dihydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for (3S)-3-(3,4-dihydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one is O=C1Nc2c(C(F)(F)F)cccc2[C@]1(c1ccc(OC(F)(F)F)cc1)c1ccc(O)c(O)c1.
What is the InChIKey of (3S)-3-(3,4-dihydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is WAAFGTPIDGNWQA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H13F6NO4/c23-21(24,25)15-3-1-2-14-18(15)29-19(32)20(14,12-6-9-16(30)17(31)10-12)11-4-7-13(8-5-11)33-22(26,27)28/h1-10,30-31H,(H,29,32)/t20-/m0/s1.
What are the key properties of (3S)-3-(3,4-dihydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one?
(3S)-3-(3,4-dihydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 469.34 g/mol, XLogP of 5.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-dihydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 157035424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).