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

C19H18BrNO3 — CID 5308874

IUPAC5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
SMILESCc1ccc(C(=O)CC2(O)C(=O)N(C)c3ccc(Br)cc32)c(C)c1
InChIInChI=1S/C19H18BrNO3/c1-11-4-6-14(12(2)8-11)17(22)10-19(24)15-9-13(20)5-7-16(15)21(3)18(19)23/h4-9,24H,10H2,1-3H3
InChIKeyJXXORLBRLRDCCX-UHFFFAOYSA-N
MW388.26 g/mol
LogP3.50
Rot. Bonds3

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

5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one (PubChem CID 5308874) has the molecular formula C19H18BrNO3 and a molecular weight of 388.26 g/mol. Its IUPAC name is 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one.

Molecular Properties

Compound Name5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
PubChem CID5308874
Molecular FormulaC19H18BrNO3
Molecular Weight388.26 g/mol
Exact Mass387.05
IUPAC Name5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
SMILESCc1ccc(C(=O)CC2(O)C(=O)N(C)c3ccc(Br)cc32)c(C)c1
InChIInChI=1S/C19H18BrNO3/c1-11-4-6-14(12(2)8-11)17(22)10-19(24)15-9-13(20)5-7-16(15)21(3)18(19)23/h4-9,24H,10H2,1-3H3
InChIKeyJXXORLBRLRDCCX-UHFFFAOYSA-N
XLogP3.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,3-dihydro-2H-indol-2-one
CID 3242879
5-bromo-1-butyl-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 4154150
5-Bromo-1,3-dihydro-3-hydroxy-3-(2-oxopropyl)-2H-indol-2-one
CID 53471
3-Hydroxy-3-phenacyl-1-prop-2-enylindol-2-one
CID 651977
1-benzyl-5-bromo-3-hydroxy-3-(2-oxo-2-phenylethyl)-1,3-dihydro-2H-indol-2-one
CID 2924811
methyl {3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-1-yl}acetate
CID 2937814
3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-methylbenzyl)-1,3-dihydro-2H-indol-2-one
CID 3567592
5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-propyl-1,3-dihydro-2H-indol-2-one
CID 3996719
3-hydroxy-3-{2-oxo-2-[4-(propan-2-yl)phenyl]ethyl}-1-propyl-1,3-dihydro-2H-indol-2-one
CID 4414000
5-bromo-1-butyl-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 5243659
methyl {5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-oxo-2,3-dihydro-1H-indol-1-yl}acetate
CID 5309295
methyl {3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-1-yl}acetate
CID 5309462

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one?
The IUPAC name of 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one (CID 5308874) is 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one.
What is the SMILES notation for 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one?
The canonical SMILES for 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one is Cc1ccc(C(=O)CC2(O)C(=O)N(C)c3ccc(Br)cc32)c(C)c1.
What is the InChIKey of 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one?
The InChIKey is JXXORLBRLRDCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO3/c1-11-4-6-14(12(2)8-11)17(22)10-19(24)15-9-13(20)5-7-16(15)21(3)18(19)23/h4-9,24H,10H2,1-3H3.
What are the key properties of 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one?
5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one has a molecular weight of 388.26 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 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-1-methylindol-2-one is sourced from PubChem (CID 5308874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).