(3R)-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one

C27H27NO3 — CID 7282082

IUPAC(3R)-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)c3cc(C)ccc3C)c3ccccc32)c1
InChIInChI=1S/C27H27NO3/c1-17-9-11-19(3)21(13-17)16-28-24-8-6-5-7-23(24)27(31,26(28)30)15-25(29)22-14-18(2)10-12-20(22)4/h5-14,31H,15-16H2,1-4H3/t27-/m1/s1
InChIKeyKNFNRNMYIYLUHP-HHHXNRCGSA-N
MW413.52 g/mol
LogP4.93
Rot. Bonds5

About (3R)-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one

(3R)-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (PubChem CID 7282082) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is (3R)-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3R)-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
PubChem CID7282082
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name(3R)-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)c3cc(C)ccc3C)c3ccccc32)c1
InChIInChI=1S/C27H27NO3/c1-17-9-11-19(3)21(13-17)16-28-24-8-6-5-7-23(24)27(31,26(28)30)15-25(29)22-14-18(2)10-12-20(22)4/h5-14,31H,15-16H2,1-4H3/t27-/m1/s1
InChIKeyKNFNRNMYIYLUHP-HHHXNRCGSA-N
XLogP4.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 94842767
(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 40796601
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 40878432
(3R)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one
CID 1425740
(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1331654
(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
(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 806539
(3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 1425734
(3R)-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 94842760
(3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40875858
1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 3254620

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The IUPAC name of (3R)-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (CID 7282082) is (3R)-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.
What is the SMILES notation for (3R)-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The canonical SMILES for (3R)-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is Cc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)c3cc(C)ccc3C)c3ccccc32)c1.
What is the InChIKey of (3R)-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The InChIKey is KNFNRNMYIYLUHP-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H27NO3/c1-17-9-11-19(3)21(13-17)16-28-24-8-6-5-7-23(24)27(31,26(28)30)15-25(29)22-14-18(2)10-12-20(22)4/h5-14,31H,15-16H2,1-4H3/t27-/m1/s1.
What are the key properties of (3R)-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one has a molecular weight of 413.52 g/mol, XLogP of 4.93, 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-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 7282082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).