(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one

C26H25NO3 — CID 94842767

IUPAC(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
SMILESCc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cc(C)ccc3C)c3ccccc32)cc1
InChIInChI=1S/C26H25NO3/c1-17-9-12-20(13-10-17)24(28)15-26(30)22-6-4-5-7-23(22)27(25(26)29)16-21-14-18(2)8-11-19(21)3/h4-14,30H,15-16H2,1-3H3/t26-/m1/s1
InChIKeyZMGWULLUQACHLZ-AREMUKBSSA-N
MW399.49 g/mol
LogP4.62
Rot. Bonds5

About (3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one

(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one (PubChem CID 94842767) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is (3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
PubChem CID94842767
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
SMILESCc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cc(C)ccc3C)c3ccccc32)cc1
InChIInChI=1S/C26H25NO3/c1-17-9-12-20(13-10-17)24(28)15-26(30)22-6-4-5-7-23(22)27(25(26)29)16-21-14-18(2)8-11-19(21)3/h4-14,30H,15-16H2,1-3H3/t26-/m1/s1
InChIKeyZMGWULLUQACHLZ-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

(3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 40878419
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one
CID 1216242
(3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 1425734
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 7282082
(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-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1331654
1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 3254620
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 40878432
(3S)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 41145224
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of (3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one (CID 94842767) is (3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for (3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for (3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one is Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cc(C)ccc3C)c3ccccc32)cc1.
What is the InChIKey of (3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one?
The InChIKey is ZMGWULLUQACHLZ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H25NO3/c1-17-9-12-20(13-10-17)24(28)15-26(30)22-6-4-5-7-23(22)27(25(26)29)16-21-14-18(2)8-11-19(21)3/h4-14,30H,15-16H2,1-3H3/t26-/m1/s1.
What are the key properties of (3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one?
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]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)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 94842767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).