(3R)-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-phenacylindol-2-one

C25H23NO3 — CID 94842760

IUPAC(3R)-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
SMILESCc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccccc3)c3ccccc32)c(C)c1
InChIInChI=1S/C25H23NO3/c1-17-12-13-20(18(2)14-17)16-26-22-11-7-6-10-21(22)25(29,24(26)28)15-23(27)19-8-4-3-5-9-19/h3-14,29H,15-16H2,1-2H3/t25-/m1/s1
InChIKeyPNNDQWJUJKOTBQ-RUZDIDTESA-N
MW385.46 g/mol
LogP4.31
Rot. Bonds5

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

(3R)-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-phenacylindol-2-one (PubChem CID 94842760) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is (3R)-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-phenacylindol-2-one.

Molecular Properties

Compound Name(3R)-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
PubChem CID94842760
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name(3R)-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
SMILESCc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccccc3)c3ccccc32)c(C)c1
InChIInChI=1S/C25H23NO3/c1-17-12-13-20(18(2)14-17)16-26-22-11-7-6-10-21(22)25(29,24(26)28)15-23(27)19-8-4-3-5-9-19/h3-14,29H,15-16H2,1-2H3/t25-/m1/s1
InChIKeyPNNDQWJUJKOTBQ-RUZDIDTESA-N
XLogP4.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-[(2,4-dimethylphenyl)methyl]-3-hydroxyindol-2-one
CID 40878389
1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 17077705
1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 17077718
(3R)-1-[(2,4-dimethylphenyl)methyl]-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 29445827
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 94842767
(3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 40878419
(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
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 7282082
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one
CID 1216242
(3R)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357344
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-phenacylindol-2-one?
The IUPAC name of (3R)-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-phenacylindol-2-one (CID 94842760) is (3R)-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-phenacylindol-2-one.
What is the SMILES notation for (3R)-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-phenacylindol-2-one?
The canonical SMILES for (3R)-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-phenacylindol-2-one is Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccccc3)c3ccccc32)c(C)c1.
What is the InChIKey of (3R)-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-phenacylindol-2-one?
The InChIKey is PNNDQWJUJKOTBQ-RUZDIDTESA-N. The full InChI is InChI=1S/C25H23NO3/c1-17-12-13-20(18(2)14-17)16-26-22-11-7-6-10-21(22)25(29,24(26)28)15-23(27)19-8-4-3-5-9-19/h3-14,29H,15-16H2,1-2H3/t25-/m1/s1.
What are the key properties of (3R)-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-phenacylindol-2-one?
(3R)-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-phenacylindol-2-one has a molecular weight of 385.46 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-phenacylindol-2-one is sourced from PubChem (CID 94842760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).