1-benzyl-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one

C23H20BrNO4 — CID 4586156

IUPAC1-benzyl-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCc1coc(C)c1C(=O)CC1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C23H20BrNO4/c1-14-13-29-15(2)21(14)20(26)11-23(28)18-10-17(24)8-9-19(18)25(22(23)27)12-16-6-4-3-5-7-16/h3-10,13,28H,11-12H2,1-2H3
InChIKeyFYITUGKMVPLXCY-UHFFFAOYSA-N
MW454.32 g/mol
LogP4.67
Rot. Bonds5

About 1-benzyl-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one

1-benzyl-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one (PubChem CID 4586156) has the molecular formula C23H20BrNO4 and a molecular weight of 454.32 g/mol. Its IUPAC name is 1-benzyl-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name1-benzyl-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one
PubChem CID4586156
Molecular FormulaC23H20BrNO4
Molecular Weight454.32 g/mol
Exact Mass453.06
IUPAC Name1-benzyl-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCc1coc(C)c1C(=O)CC1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C23H20BrNO4/c1-14-13-29-15(2)21(14)20(26)11-23(28)18-10-17(24)8-9-19(18)25(22(23)27)12-16-6-4-3-5-7-16/h3-10,13,28H,11-12H2,1-2H3
InChIKeyFYITUGKMVPLXCY-UHFFFAOYSA-N
XLogP4.67
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one with MolForge

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Related Compounds

(3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 40874559
(3R)-1-benzyl-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 1295142
(3S)-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
CID 41063483
(3R)-5-chloro-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 1259352
(3R)-1-benzyl-5-bromo-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 1255841
1-benzyl-5-bromo-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 3587004
(3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 27522874
(3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 98168699
1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 3883654
1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one
CID 102334862
1-benzyl-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 2957228
5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 17077782

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one?
The IUPAC name of 1-benzyl-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one (CID 4586156) is 1-benzyl-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one.
What is the SMILES notation for 1-benzyl-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one?
The canonical SMILES for 1-benzyl-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one is Cc1coc(C)c1C(=O)CC1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21.
What is the InChIKey of 1-benzyl-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one?
The InChIKey is FYITUGKMVPLXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO4/c1-14-13-29-15(2)21(14)20(26)11-23(28)18-10-17(24)8-9-19(18)25(22(23)27)12-16-6-4-3-5-7-16/h3-10,13,28H,11-12H2,1-2H3.
What are the key properties of 1-benzyl-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one?
1-benzyl-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one has a molecular weight of 454.32 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 4586156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).