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

C26H25NO3 — CID 1331654

IUPAC(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
SMILESCc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3C)c3ccccc32)c(C)c1
InChIInChI=1S/C26H25NO3/c1-17-12-13-21(19(3)14-17)24(28)15-26(30)22-10-6-7-11-23(22)27(25(26)29)16-20-9-5-4-8-18(20)2/h4-14,30H,15-16H2,1-3H3/t26-/m1/s1
InChIKeyVVGLSTCGAITVDQ-AREMUKBSSA-N
MW399.49 g/mol
LogP4.62
Rot. Bonds5

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

(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one (PubChem CID 1331654) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is (3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
PubChem CID1331654
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
SMILESCc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3C)c3ccccc32)c(C)c1
InChIInChI=1S/C26H25NO3/c1-17-12-13-21(19(3)14-17)24(28)15-26(30)22-10-6-7-11-23(22)27(25(26)29)16-20-9-5-4-8-18(20)2/h4-14,30H,15-16H2,1-3H3/t26-/m1/s1
InChIKeyVVGLSTCGAITVDQ-AREMUKBSSA-N
XLogP4.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one
CID 17077625
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 7282082
(3R)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 27522911
2-[(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetamide
CID 1289823
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 94842767
(3R)-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 94842760
(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-[(2,4-dimethylphenyl)methyl]-3-hydroxyindol-2-one
CID 40878389
(3R)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one
CID 1425740
methyl 2-[(3S)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 1079356
(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 806504
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1216208
(3R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1216206

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one?
The IUPAC name of (3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one (CID 1331654) is (3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one.
What is the SMILES notation for (3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one?
The canonical SMILES for (3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one is Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3C)c3ccccc32)c(C)c1.
What is the InChIKey of (3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one?
The InChIKey is VVGLSTCGAITVDQ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H25NO3/c1-17-12-13-21(19(3)14-17)24(28)15-26(30)22-10-6-7-11-23(22)27(25(26)29)16-20-9-5-4-8-18(20)2/h4-14,30H,15-16H2,1-3H3/t26-/m1/s1.
What are the key properties of (3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one?
(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one has a molecular weight of 399.49 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one is sourced from PubChem (CID 1331654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).