1-(3,4-dihydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

C21H13F3N2O3 — CID 135464293

IUPAC1-(3,4-dihydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
SMILESO=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1c1ccc(O)c(O)c1
InChIInChI=1S/C21H13F3N2O3/c22-21(23,24)12-4-3-5-13(10-12)25-19-15-6-1-2-7-16(15)26(20(19)29)14-8-9-17(27)18(28)11-14/h1-11,27-28H/b25-19+
InChIKeyYKOUBHBFNSLCCI-NCELDCMTSA-N
MW398.34 g/mol
LogP4.92
Rot. Bonds2

About 1-(3,4-dihydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

1-(3,4-dihydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (PubChem CID 135464293) has the molecular formula C21H13F3N2O3 and a molecular weight of 398.34 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
PubChem CID135464293
Molecular FormulaC21H13F3N2O3
Molecular Weight398.34 g/mol
Exact Mass398.09
IUPAC Name1-(3,4-dihydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
SMILESO=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1c1ccc(O)c(O)c1
InChIInChI=1S/C21H13F3N2O3/c22-21(23,24)12-4-3-5-13(10-12)25-19-15-6-1-2-7-16(15)26(20(19)29)14-8-9-17(27)18(28)11-14/h1-11,27-28H/b25-19+
InChIKeyYKOUBHBFNSLCCI-NCELDCMTSA-N
XLogP4.92
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-hydroxy-3-[(2-methylaziridin-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 87894763
1-[4-hydroxy-3-[(2-methylcyclopropyl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 143273663
5-hydroxy-1-phenyl-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 10385218
1-[3-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 11677898
1-[4-[3-[ethyl(propan-2-yl)amino]-2-methylpropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 58686011
1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 58686009
1-(piperidin-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 3463607
1-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 10452413
1-[(4-methylpiperidin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 1041520
3-(3-chloro-4-methylphenyl)imino-1-(4-hydroxyphenyl)indol-2-one
CID 70319511
1-[(2,6-dimethylmorpholin-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 17386938
1-[3-(5-chloro-1-benzothiophen-2-yl)propyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 142862487

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (CID 135464293) is 1-(3,4-dihydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is O=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The InChIKey is YKOUBHBFNSLCCI-NCELDCMTSA-N. The full InChI is InChI=1S/C21H13F3N2O3/c22-21(23,24)12-4-3-5-13(10-12)25-19-15-6-1-2-7-16(15)26(20(19)29)14-8-9-17(27)18(28)11-14/h1-11,27-28H/b25-19+.
What are the key properties of 1-(3,4-dihydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
1-(3,4-dihydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one has a molecular weight of 398.34 g/mol, XLogP of 4.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is sourced from PubChem (CID 135464293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).