(3R)-1-[(2,4-dimethylphenyl)methyl]-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one

C27H27NO4 — CID 29445827

IUPAC(3R)-1-[(2,4-dimethylphenyl)methyl]-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCCOc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(C)cc3C)c3ccccc32)cc1
InChIInChI=1S/C27H27NO4/c1-4-32-22-13-11-20(12-14-22)25(29)16-27(31)23-7-5-6-8-24(23)28(26(27)30)17-21-10-9-18(2)15-19(21)3/h5-15,31H,4,16-17H2,1-3H3/t27-/m1/s1
InChIKeyDTADATKGBPMRGZ-HHHXNRCGSA-N
MW429.52 g/mol
LogP4.71
Rot. Bonds7

About (3R)-1-[(2,4-dimethylphenyl)methyl]-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one

(3R)-1-[(2,4-dimethylphenyl)methyl]-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (PubChem CID 29445827) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is (3R)-1-[(2,4-dimethylphenyl)methyl]-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3R)-1-[(2,4-dimethylphenyl)methyl]-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
PubChem CID29445827
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name(3R)-1-[(2,4-dimethylphenyl)methyl]-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCCOc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(C)cc3C)c3ccccc32)cc1
InChIInChI=1S/C27H27NO4/c1-4-32-22-13-11-20(12-14-22)25(29)16-27(31)23-7-5-6-8-24(23)28(26(27)30)17-21-10-9-18(2)15-19(21)3/h5-15,31H,4,16-17H2,1-3H3/t27-/m1/s1
InChIKeyDTADATKGBPMRGZ-HHHXNRCGSA-N
XLogP4.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-1-[(2,4-dimethylphenyl)methyl]-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one with MolForge

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Related Compounds

1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 17077705
(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
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 3747127
1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 17077718
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 2914331
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 94842767
(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1331654
1-[(2,6-dichlorophenyl)methyl]-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17088446
(3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 40878419
(3R)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 797964
(3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 1425734

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2,4-dimethylphenyl)methyl]-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The IUPAC name of (3R)-1-[(2,4-dimethylphenyl)methyl]-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (CID 29445827) is (3R)-1-[(2,4-dimethylphenyl)methyl]-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.
What is the SMILES notation for (3R)-1-[(2,4-dimethylphenyl)methyl]-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The canonical SMILES for (3R)-1-[(2,4-dimethylphenyl)methyl]-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is CCOc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(C)cc3C)c3ccccc32)cc1.
What is the InChIKey of (3R)-1-[(2,4-dimethylphenyl)methyl]-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The InChIKey is DTADATKGBPMRGZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H27NO4/c1-4-32-22-13-11-20(12-14-22)25(29)16-27(31)23-7-5-6-8-24(23)28(26(27)30)17-21-10-9-18(2)15-19(21)3/h5-15,31H,4,16-17H2,1-3H3/t27-/m1/s1.
What are the key properties of (3R)-1-[(2,4-dimethylphenyl)methyl]-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
(3R)-1-[(2,4-dimethylphenyl)methyl]-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one has a molecular weight of 429.52 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2,4-dimethylphenyl)methyl]-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 29445827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).