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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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).