1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one

C25H22ClNO3 — CID 4065671

IUPAC1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)c(C)c1
InChIInChI=1S/C25H22ClNO3/c1-16-8-10-20(17(2)12-16)23(28)14-25(30)21-13-19(26)9-11-22(21)27(24(25)29)15-18-6-4-3-5-7-18/h3-13,30H,14-15H2,1-2H3
InChIKeyCDOYGFPWIKVXJY-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.96
Rot. Bonds5

About 1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one

1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (PubChem CID 4065671) has the molecular formula C25H22ClNO3 and a molecular weight of 419.91 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
PubChem CID4065671
Molecular FormulaC25H22ClNO3
Molecular Weight419.91 g/mol
Exact Mass419.13
IUPAC Name1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)c(C)c1
InChIInChI=1S/C25H22ClNO3/c1-16-8-10-20(17(2)12-16)23(28)14-25(30)21-13-19(26)9-11-22(21)27(24(25)29)15-18-6-4-3-5-7-18/h3-13,30H,14-15H2,1-2H3
InChIKeyCDOYGFPWIKVXJY-UHFFFAOYSA-N
XLogP4.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
CID 40874961
(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 40874914
3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one
CID 17077625
(3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40875858
(3S)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 95731445
1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one
CID 15999842
(3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40874933
5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 3850844
(3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 7312891
5-chloro-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 66523007
(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1331654
(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one
CID 40818095

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The IUPAC name of 1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (CID 4065671) is 1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.
What is the SMILES notation for 1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The canonical SMILES for 1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is Cc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)c(C)c1.
What is the InChIKey of 1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The InChIKey is CDOYGFPWIKVXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO3/c1-16-8-10-20(17(2)12-16)23(28)14-25(30)21-13-19(26)9-11-22(21)27(24(25)29)15-18-6-4-3-5-7-18/h3-13,30H,14-15H2,1-2H3.
What are the key properties of 1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one has a molecular weight of 419.91 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 4065671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).