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

C26H25NO3 — CID 17077625

IUPAC3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one
SMILESCc1cccc(CN2C(=O)C(O)(CC(=O)c3ccc(C)cc3C)c3ccccc32)c1
InChIInChI=1S/C26H25NO3/c1-17-7-6-8-20(14-17)16-27-23-10-5-4-9-22(23)26(30,25(27)29)15-24(28)21-12-11-18(2)13-19(21)3/h4-14,30H,15-16H2,1-3H3
InChIKeyBYZVXELCMOQGQG-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.62
Rot. Bonds5

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

3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one (PubChem CID 17077625) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one.

Molecular Properties

Compound Name3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one
PubChem CID17077625
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one
SMILESCc1cccc(CN2C(=O)C(O)(CC(=O)c3ccc(C)cc3C)c3ccccc32)c1
InChIInChI=1S/C26H25NO3/c1-17-7-6-8-20(14-17)16-27-23-10-5-4-9-22(23)26(30,25(27)29)15-24(28)21-12-11-18(2)13-19(21)3/h4-14,30H,15-16H2,1-3H3
InChIKeyBYZVXELCMOQGQG-UHFFFAOYSA-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

(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1331654
3-hydroxy-1-[(3-methylphenyl)methyl]-3-phenacylindol-2-one
CID 3598775
1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4065671
2-[(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetamide
CID 1289823
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
1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 45259055
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342
(3R)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357344
(3R)-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 94842760
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 7282082
(3S)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 95731445

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one?
The IUPAC name of 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one (CID 17077625) is 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one.
What is the SMILES notation for 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one?
The canonical SMILES for 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one is Cc1cccc(CN2C(=O)C(O)(CC(=O)c3ccc(C)cc3C)c3ccccc32)c1.
What is the InChIKey of 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one?
The InChIKey is BYZVXELCMOQGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3/c1-17-7-6-8-20(14-17)16-27-23-10-5-4-9-22(23)26(30,25(27)29)15-24(28)21-12-11-18(2)13-19(21)3/h4-14,30H,15-16H2,1-3H3.
What are the key properties of 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one?
3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(3-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 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one is sourced from PubChem (CID 17077625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).