(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one

C26H24ClNO3 — CID 40874961

IUPAC(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
SMILESCc1cc(C)c(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)cc1C
InChIInChI=1S/C26H24ClNO3/c1-16-11-18(3)21(12-17(16)2)24(29)14-26(31)22-13-20(27)9-10-23(22)28(25(26)30)15-19-7-5-4-6-8-19/h4-13,31H,14-15H2,1-3H3/t26-/m1/s1
InChIKeyMGUWELGOFQQPJK-AREMUKBSSA-N
MW433.94 g/mol
LogP5.27
Rot. Bonds5

About (3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one

(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one (PubChem CID 40874961) has the molecular formula C26H24ClNO3 and a molecular weight of 433.94 g/mol. Its IUPAC name is (3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one.

Molecular Properties

Compound Name(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
PubChem CID40874961
Molecular FormulaC26H24ClNO3
Molecular Weight433.94 g/mol
Exact Mass433.14
IUPAC Name(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
SMILESCc1cc(C)c(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)cc1C
InChIInChI=1S/C26H24ClNO3/c1-16-11-18(3)21(12-17(16)2)24(29)14-26(31)22-13-20(27)9-10-23(22)28(25(26)30)15-19-7-5-4-6-8-19/h4-13,31H,14-15H2,1-3H3/t26-/m1/s1
InChIKeyMGUWELGOFQQPJK-AREMUKBSSA-N
XLogP5.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one with MolForge

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Related Compounds

1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4065671
(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 40874914
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-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 66523007
5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 3753685
(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one
CID 40818095
1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 3306555
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 7106116
(3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40875858
(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
CID 40874882
(3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 7312891

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one?
The IUPAC name of (3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one (CID 40874961) is (3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one.
What is the SMILES notation for (3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one?
The canonical SMILES for (3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one is Cc1cc(C)c(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)cc1C.
What is the InChIKey of (3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one?
The InChIKey is MGUWELGOFQQPJK-AREMUKBSSA-N. The full InChI is InChI=1S/C26H24ClNO3/c1-16-11-18(3)21(12-17(16)2)24(29)14-26(31)22-13-20(27)9-10-23(22)28(25(26)30)15-19-7-5-4-6-8-19/h4-13,31H,14-15H2,1-3H3/t26-/m1/s1.
What are the key properties of (3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one?
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one has a molecular weight of 433.94 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one is sourced from PubChem (CID 40874961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).