(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one

C26H24ClNO3 — CID 40874914

IUPAC(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
SMILESCc1cc(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)c(C)c1
InChIInChI=1S/C26H24ClNO3/c1-16-11-17(2)24(18(3)12-16)23(29)14-26(31)21-13-20(27)9-10-22(21)28(25(26)30)15-19-7-5-4-6-8-19/h4-13,31H,14-15H2,1-3H3/t26-/m0/s1
InChIKeyCAEJKNUQJRIMKO-SANMLTNESA-N
MW433.94 g/mol
LogP5.27
Rot. Bonds5

About (3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one

(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one (PubChem CID 40874914) has the molecular formula C26H24ClNO3 and a molecular weight of 433.94 g/mol. Its IUPAC name is (3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
PubChem CID40874914
Molecular FormulaC26H24ClNO3
Molecular Weight433.94 g/mol
Exact Mass433.14
IUPAC Name(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
SMILESCc1cc(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)c(C)c1
InChIInChI=1S/C26H24ClNO3/c1-16-11-17(2)24(18(3)12-16)23(29)14-26(31)21-13-20(27)9-10-22(21)28(25(26)30)15-19-7-5-4-6-8-19/h4-13,31H,14-15H2,1-3H3/t26-/m0/s1
InChIKeyCAEJKNUQJRIMKO-SANMLTNESA-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 (3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one with MolForge

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Related Compounds

5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 3850844
(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
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
CID 40874961
5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 3753685
1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one
CID 15999842
(3R)-5-chloro-3-hydroxy-3-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one
CID 40875594
(3R)-5-chloro-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 1259352
1-benzyl-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 2957228
(3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 40874559
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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one?
The IUPAC name of (3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one (CID 40874914) is (3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one.
What is the SMILES notation for (3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one?
The canonical SMILES for (3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one is Cc1cc(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)c(C)c1.
What is the InChIKey of (3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one?
The InChIKey is CAEJKNUQJRIMKO-SANMLTNESA-N. The full InChI is InChI=1S/C26H24ClNO3/c1-16-11-17(2)24(18(3)12-16)23(29)14-26(31)21-13-20(27)9-10-22(21)28(25(26)30)15-19-7-5-4-6-8-19/h4-13,31H,14-15H2,1-3H3/t26-/m0/s1.
What are the key properties of (3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one?
(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-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 (3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one is sourced from PubChem (CID 40874914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).