(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one

C27H26ClNO3 — CID 1216234

IUPAC(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one
SMILESCC(C)(C)c1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccccc32)cc1
InChIInChI=1S/C27H26ClNO3/c1-26(2,3)20-14-12-18(13-15-20)24(30)16-27(32)21-9-5-7-11-23(21)29(25(27)31)17-19-8-4-6-10-22(19)28/h4-15,32H,16-17H2,1-3H3/t27-/m0/s1
InChIKeyVJAXNEIEEZAGNW-MHZLTWQESA-N
MW447.96 g/mol
LogP5.64
Rot. Bonds5

About (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one

(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one (PubChem CID 1216234) has the molecular formula C27H26ClNO3 and a molecular weight of 447.96 g/mol. Its IUPAC name is (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one
PubChem CID1216234
Molecular FormulaC27H26ClNO3
Molecular Weight447.96 g/mol
Exact Mass447.16
IUPAC Name(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one
SMILESCC(C)(C)c1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccccc32)cc1
InChIInChI=1S/C27H26ClNO3/c1-26(2,3)20-14-12-18(13-15-20)24(30)16-27(32)21-9-5-7-11-23(21)29(25(27)31)17-19-8-4-6-10-22(19)28/h4-15,32H,16-17H2,1-3H3/t27-/m0/s1
InChIKeyVJAXNEIEEZAGNW-MHZLTWQESA-N
XLogP5.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.96
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1216204
(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 41339042
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 1425891
(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 40874850
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one
CID 1216242
(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
CID 40874882
(3R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1216206
(3S)-3-[2-(3-aminophenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one
CID 7106104
(3S)-1-butyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2056627
1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one
CID 15999842
(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 1313604
1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 17077941

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one?
The IUPAC name of (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one (CID 1216234) is (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one.
What is the SMILES notation for (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one?
The canonical SMILES for (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one is CC(C)(C)c1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccccc32)cc1.
What is the InChIKey of (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one?
The InChIKey is VJAXNEIEEZAGNW-MHZLTWQESA-N. The full InChI is InChI=1S/C27H26ClNO3/c1-26(2,3)20-14-12-18(13-15-20)24(30)16-27(32)21-9-5-7-11-23(21)29(25(27)31)17-19-8-4-6-10-22(19)28/h4-15,32H,16-17H2,1-3H3/t27-/m0/s1.
What are the key properties of (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one?
(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one has a molecular weight of 447.96 g/mol, XLogP of 5.64, 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-tert-butylphenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 1216234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).