3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydro-3H-indol-2-one

C20H15BrF3NO3 — CID 141474164

IUPAC3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydro-3H-indol-2-one
SMILESO=C1C(c2cc(Br)ccc2O)C2CC=CC=C2N1Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C20H15BrF3NO3/c21-11-5-7-16(26)14(9-11)18-13-3-1-2-4-15(13)25(19(18)27)10-12-6-8-17(28-12)20(22,23)24/h1-2,4-9,13,18,26H,3,10H2
InChIKeyHUWDWANCKKMJLH-UHFFFAOYSA-N
MW454.24 g/mol
LogP5.35
Rot. Bonds3

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

3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydro-3H-indol-2-one (PubChem CID 141474164) has the molecular formula C20H15BrF3NO3 and a molecular weight of 454.24 g/mol. Its IUPAC name is 3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydro-3H-indol-2-one.

Molecular Properties

Compound Name3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydro-3H-indol-2-one
PubChem CID141474164
Molecular FormulaC20H15BrF3NO3
Molecular Weight454.24 g/mol
Exact Mass453.02
IUPAC Name3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydro-3H-indol-2-one
SMILESO=C1C(c2cc(Br)ccc2O)C2CC=CC=C2N1Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C20H15BrF3NO3/c21-11-5-7-16(26)14(9-11)18-13-3-1-2-4-15(13)25(19(18)27)10-12-6-8-17(28-12)20(22,23)24/h1-2,4-9,13,18,26H,3,10H2
InChIKeyHUWDWANCKKMJLH-UHFFFAOYSA-N
XLogP5.35
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.24
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-Bromo-2-hydroxyphenyl)-3-hydroxy-1-((5-(trifluoromethyl)furan-2-yl)methyl)indolin-2-one
CID 67357135
3-(4-Bromo-2-hydroxyphenyl)-1-((5-(trifluoromethyl)furan-2-yl)methyl)indolin-2-one
CID 67357163
3-(5-Bromo-2-hydroxyphenyl)-1-((5-(trifluoromethyl)furan-2-yl)methyl)indolin-2-one
CID 67359272
3-(5-Bromo-2-hydroxyphenyl)-3-hydroxy-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydroindol-2-one
CID 141474143
3-(4-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydro-3H-indol-2-one
CID 141474166
6-bromo-6'-methyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-5,6-dihydroindole]-2'-one
CID 163814642
(5S)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 1297648
(5R)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 1297651
5-(3-Bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 2935270
5-(3-bromophenyl)-4-(4-fluorobenzoyl)-1-[(furan-2-yl)methyl]-3-hydroxy-2,5-dihydro-1H-pyrrol-2-one
CID 5737289
5-bromo-2-fluoro-N-(furan-2-ylmethyl)-N-[(2-hydroxyphenyl)methyl]benzamide
CID 60332898
methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 21373241

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydro-3H-indol-2-one?
The IUPAC name of 3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydro-3H-indol-2-one (CID 141474164) is 3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydro-3H-indol-2-one.
What is the SMILES notation for 3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydro-3H-indol-2-one?
The canonical SMILES for 3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydro-3H-indol-2-one is O=C1C(c2cc(Br)ccc2O)C2CC=CC=C2N1Cc1ccc(C(F)(F)F)o1.
What is the InChIKey of 3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydro-3H-indol-2-one?
The InChIKey is HUWDWANCKKMJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF3NO3/c21-11-5-7-16(26)14(9-11)18-13-3-1-2-4-15(13)25(19(18)27)10-12-6-8-17(28-12)20(22,23)24/h1-2,4-9,13,18,26H,3,10H2.
What are the key properties of 3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydro-3H-indol-2-one?
3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydro-3H-indol-2-one has a molecular weight of 454.24 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3a,4-dihydro-3H-indol-2-one is sourced from PubChem (CID 141474164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).