5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one

C18H16BrNO3 — CID 2796418

IUPAC5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
SMILESCc1ccc(C(=O)CC2(O)C(=O)Nc3ccc(Br)cc32)c(C)c1
InChIInChI=1S/C18H16BrNO3/c1-10-3-5-13(11(2)7-10)16(21)9-18(23)14-8-12(19)4-6-15(14)20-17(18)22/h3-8,23H,9H2,1-2H3,(H,20,22)
InChIKeyAAWJXOVQWBJMSJ-UHFFFAOYSA-N
MW374.23 g/mol
LogP3.48
Rot. Bonds3

About 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one

5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one (PubChem CID 2796418) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
PubChem CID2796418
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
SMILESCc1ccc(C(=O)CC2(O)C(=O)Nc3ccc(Br)cc32)c(C)c1
InChIInChI=1S/C18H16BrNO3/c1-10-3-5-13(11(2)7-10)16(21)9-18(23)14-8-12(19)4-6-15(14)20-17(18)22/h3-8,23H,9H2,1-2H3,(H,20,22)
InChIKeyAAWJXOVQWBJMSJ-UHFFFAOYSA-N
XLogP3.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-5-ethyl-3-hydroxy-1H-indol-2-one
CID 9350130
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one
CID 1320855
5-bromo-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1H-indol-2-one
CID 2938310
(3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one
CID 752249
5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 5308874
(3R)-5-bromo-3-hydroxy-3-phenacyl-1H-indol-2-one
CID 785764
(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 1300345
(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1H-indol-2-one
CID 6977392
(3R)-5-chloro-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 957686
(3R)-5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1H-indol-2-one
CID 1328583
5-bromo-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 2957423
5-bromo-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]-1H-indol-2-one
CID 3782803

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one?
The IUPAC name of 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one (CID 2796418) is 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one?
The canonical SMILES for 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one is Cc1ccc(C(=O)CC2(O)C(=O)Nc3ccc(Br)cc32)c(C)c1.
What is the InChIKey of 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one?
The InChIKey is AAWJXOVQWBJMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-10-3-5-13(11(2)7-10)16(21)9-18(23)14-8-12(19)4-6-15(14)20-17(18)22/h3-8,23H,9H2,1-2H3,(H,20,22).
What are the key properties of 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one?
5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one has a molecular weight of 374.23 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one is sourced from PubChem (CID 2796418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).