(3S)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one

C24H19Cl2NO3 — CID 95731445

IUPAC(3S)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
SMILESCc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(Cl)cc3Cl)c3ccccc32)cc1
InChIInChI=1S/C24H19Cl2NO3/c1-15-6-8-16(9-7-15)14-27-21-5-3-2-4-19(21)24(30,23(27)29)13-22(28)18-11-10-17(25)12-20(18)26/h2-12,30H,13-14H2,1H3/t24-/m0/s1
InChIKeyWHIOKINTASSRPX-DEOSSOPVSA-N
MW440.33 g/mol
LogP5.31
Rot. Bonds5

About (3S)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one

(3S)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one (PubChem CID 95731445) has the molecular formula C24H19Cl2NO3 and a molecular weight of 440.33 g/mol. Its IUPAC name is (3S)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
PubChem CID95731445
Molecular FormulaC24H19Cl2NO3
Molecular Weight440.33 g/mol
Exact Mass439.07
IUPAC Name(3S)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
SMILESCc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(Cl)cc3Cl)c3ccccc32)cc1
InChIInChI=1S/C24H19Cl2NO3/c1-15-6-8-16(9-7-15)14-27-21-5-3-2-4-19(21)24(30,23(27)29)13-22(28)18-11-10-17(25)12-20(18)26/h2-12,30H,13-14H2,1H3/t24-/m0/s1
InChIKeyWHIOKINTASSRPX-DEOSSOPVSA-N
XLogP5.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.33
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one
CID 1425740
5-bromo-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 17077780
3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
CID 2977337
1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 45259055
1-[(4-chlorophenyl)methyl]-3-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 12004138
3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 3759443
(3R)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 41186953
1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4065671
(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 1075376
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342
(3R)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357344
3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]indol-2-one
CID 17172710

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
The IUPAC name of (3S)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one (CID 95731445) is (3S)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one.
What is the SMILES notation for (3S)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
The canonical SMILES for (3S)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one is Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(Cl)cc3Cl)c3ccccc32)cc1.
What is the InChIKey of (3S)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
The InChIKey is WHIOKINTASSRPX-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H19Cl2NO3/c1-15-6-8-16(9-7-15)14-27-21-5-3-2-4-19(21)24(30,23(27)29)13-22(28)18-11-10-17(25)12-20(18)26/h2-12,30H,13-14H2,1H3/t24-/m0/s1.
What are the key properties of (3S)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
(3S)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one has a molecular weight of 440.33 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one is sourced from PubChem (CID 95731445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).