(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-[(2,4-dimethylphenyl)methyl]-3-hydroxyindol-2-one

C25H22BrNO3 — CID 40878389

IUPAC(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-[(2,4-dimethylphenyl)methyl]-3-hydroxyindol-2-one
SMILESCc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(Br)cc3)c3ccccc32)c(C)c1
InChIInChI=1S/C25H22BrNO3/c1-16-7-8-19(17(2)13-16)15-27-22-6-4-3-5-21(22)25(30,24(27)29)14-23(28)18-9-11-20(26)12-10-18/h3-13,30H,14-15H2,1-2H3/t25-/m0/s1
InChIKeyFVUWJJVMGCAJQJ-VWLOTQADSA-N
MW464.36 g/mol
LogP5.07
Rot. Bonds5

About (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-[(2,4-dimethylphenyl)methyl]-3-hydroxyindol-2-one

(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-[(2,4-dimethylphenyl)methyl]-3-hydroxyindol-2-one (PubChem CID 40878389) has the molecular formula C25H22BrNO3 and a molecular weight of 464.36 g/mol. Its IUPAC name is (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-[(2,4-dimethylphenyl)methyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-[(2,4-dimethylphenyl)methyl]-3-hydroxyindol-2-one
PubChem CID40878389
Molecular FormulaC25H22BrNO3
Molecular Weight464.36 g/mol
Exact Mass463.08
IUPAC Name(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-[(2,4-dimethylphenyl)methyl]-3-hydroxyindol-2-one
SMILESCc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(Br)cc3)c3ccccc32)c(C)c1
InChIInChI=1S/C25H22BrNO3/c1-16-7-8-19(17(2)13-16)15-27-22-6-4-3-5-21(22)25(30,24(27)29)14-23(28)18-9-11-20(26)12-10-18/h3-13,30H,14-15H2,1-2H3/t25-/m0/s1
InChIKeyFVUWJJVMGCAJQJ-VWLOTQADSA-N
XLogP5.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.36
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 94842760
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1216208
1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 17077705
1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 17077718
(3R)-1-[(2,4-dimethylphenyl)methyl]-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 29445827
(3R)-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 1425799
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 94842767
(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1331654
(3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 40878419
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one
CID 1216242
5-bromo-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 17077739
(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 1330472

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-[(2,4-dimethylphenyl)methyl]-3-hydroxyindol-2-one?
The IUPAC name of (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-[(2,4-dimethylphenyl)methyl]-3-hydroxyindol-2-one (CID 40878389) is (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-[(2,4-dimethylphenyl)methyl]-3-hydroxyindol-2-one.
What is the SMILES notation for (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-[(2,4-dimethylphenyl)methyl]-3-hydroxyindol-2-one?
The canonical SMILES for (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-[(2,4-dimethylphenyl)methyl]-3-hydroxyindol-2-one is Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(Br)cc3)c3ccccc32)c(C)c1.
What is the InChIKey of (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-[(2,4-dimethylphenyl)methyl]-3-hydroxyindol-2-one?
The InChIKey is FVUWJJVMGCAJQJ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H22BrNO3/c1-16-7-8-19(17(2)13-16)15-27-22-6-4-3-5-21(22)25(30,24(27)29)14-23(28)18-9-11-20(26)12-10-18/h3-13,30H,14-15H2,1-2H3/t25-/m0/s1.
What are the key properties of (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-[(2,4-dimethylphenyl)methyl]-3-hydroxyindol-2-one?
(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-[(2,4-dimethylphenyl)methyl]-3-hydroxyindol-2-one has a molecular weight of 464.36 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-[(2,4-dimethylphenyl)methyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 40878389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).