3-(5-bromo-2-hydroxyphenyl)-3-hydroxy-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydroindol-2-one

C20H15BrF3NO4 — CID 141474143

IUPAC3-(5-bromo-2-hydroxyphenyl)-3-hydroxy-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydroindol-2-one
SMILESO=C1N(Cc2ccc(C(F)(F)F)o2)C2=CC=CCC2C1(O)c1cc(Br)ccc1O
InChIInChI=1S/C20H15BrF3NO4/c21-11-5-7-16(26)14(9-11)19(28)13-3-1-2-4-15(13)25(18(19)27)10-12-6-8-17(29-12)20(22,23)24/h1-2,4-9,13,26,28H,3,10H2
InChIKeyVORRWVUEKNYQJI-UHFFFAOYSA-N
MW470.24 g/mol
LogP4.46
Rot. Bonds3

About 3-(5-bromo-2-hydroxyphenyl)-3-hydroxy-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydroindol-2-one

3-(5-bromo-2-hydroxyphenyl)-3-hydroxy-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydroindol-2-one (PubChem CID 141474143) has the molecular formula C20H15BrF3NO4 and a molecular weight of 470.24 g/mol. Its IUPAC name is 3-(5-bromo-2-hydroxyphenyl)-3-hydroxy-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydroindol-2-one.

Molecular Properties

Compound Name3-(5-bromo-2-hydroxyphenyl)-3-hydroxy-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydroindol-2-one
PubChem CID141474143
Molecular FormulaC20H15BrF3NO4
Molecular Weight470.24 g/mol
Exact Mass469.01
IUPAC Name3-(5-bromo-2-hydroxyphenyl)-3-hydroxy-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydroindol-2-one
SMILESO=C1N(Cc2ccc(C(F)(F)F)o2)C2=CC=CCC2C1(O)c1cc(Br)ccc1O
InChIInChI=1S/C20H15BrF3NO4/c21-11-5-7-16(26)14(9-11)19(28)13-3-1-2-4-15(13)25(18(19)27)10-12-6-8-17(29-12)20(22,23)24/h1-2,4-9,13,26,28H,3,10H2
InChIKeyVORRWVUEKNYQJI-UHFFFAOYSA-N
XLogP4.46
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.24
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromo-2-hydroxyphenyl)-3-hydroxy-1-{[5-(trifluoromethyl)furan-2-yl]methyl}-1,3-dihydro-2H-indol-2-one
CID 67357070
3-(5-Bromo-2-hydroxyphenyl)-3-hydroxy-1-((5-(trifluoromethyl)furan-2-yl)methyl)indolin-2-one
CID 67357135
3-(5-Bromo-2-hydroxyphenyl)-1-((5-(trifluoromethyl)furan-2-yl)methyl)indolin-2-one
CID 67359272
3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydro-3H-indol-2-one
CID 141474164
3-(4-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydro-3H-indol-2-one
CID 141474166
1-(5-Bromo-3-methyl-1-benzofuran-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 120202425
5-[[(5-Bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 120522949

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-hydroxyphenyl)-3-hydroxy-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydroindol-2-one?
The IUPAC name of 3-(5-bromo-2-hydroxyphenyl)-3-hydroxy-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydroindol-2-one (CID 141474143) is 3-(5-bromo-2-hydroxyphenyl)-3-hydroxy-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydroindol-2-one.
What is the SMILES notation for 3-(5-bromo-2-hydroxyphenyl)-3-hydroxy-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydroindol-2-one?
The canonical SMILES for 3-(5-bromo-2-hydroxyphenyl)-3-hydroxy-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydroindol-2-one is O=C1N(Cc2ccc(C(F)(F)F)o2)C2=CC=CCC2C1(O)c1cc(Br)ccc1O.
What is the InChIKey of 3-(5-bromo-2-hydroxyphenyl)-3-hydroxy-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydroindol-2-one?
The InChIKey is VORRWVUEKNYQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF3NO4/c21-11-5-7-16(26)14(9-11)19(28)13-3-1-2-4-15(13)25(18(19)27)10-12-6-8-17(29-12)20(22,23)24/h1-2,4-9,13,26,28H,3,10H2.
What are the key properties of 3-(5-bromo-2-hydroxyphenyl)-3-hydroxy-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydroindol-2-one?
3-(5-bromo-2-hydroxyphenyl)-3-hydroxy-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydroindol-2-one has a molecular weight of 470.24 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-hydroxyphenyl)-3-hydroxy-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydroindol-2-one is sourced from PubChem (CID 141474143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).