methyl 2-[(3S)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate

C21H21NO5 — CID 1079356

IUPACmethyl 2-[(3S)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@](O)(CC(=O)c2ccc(C)cc2C)c2ccccc21
InChIInChI=1S/C21H21NO5/c1-13-8-9-15(14(2)10-13)18(23)11-21(26)16-6-4-5-7-17(16)22(20(21)25)12-19(24)27-3/h4-10,26H,11-12H2,1-3H3/t21-/m0/s1
InChIKeyWKOGRHIUAHYNMW-NRFANRHFSA-N
MW367.40 g/mol
LogP2.28
Rot. Bonds5

About methyl 2-[(3S)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate

methyl 2-[(3S)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate (PubChem CID 1079356) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is methyl 2-[(3S)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
PubChem CID1079356
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namemethyl 2-[(3S)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@](O)(CC(=O)c2ccc(C)cc2C)c2ccccc21
InChIInChI=1S/C21H21NO5/c1-13-8-9-15(14(2)10-13)18(23)11-21(26)16-6-4-5-7-17(16)22(20(21)25)12-19(24)27-3/h4-10,26H,11-12H2,1-3H3/t21-/m0/s1
InChIKeyWKOGRHIUAHYNMW-NRFANRHFSA-N
XLogP2.28
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3S)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate with MolForge

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Related Compounds

2-[(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetamide
CID 1289823
(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1331654
3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one
CID 17077625
(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 806504
methyl 2-[(3S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 2189265
methyl 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 5309462
methyl 2-[(3S)-3-hydroxy-2-oxo-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-1-yl]acetate
CID 7281577
1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 17077705
ethyl 2-[3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
CID 2898105
ethyl 2-[(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 1162613
methyl 2-[5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
CID 5309295
butyl 2-[(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 41290460

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate?
The IUPAC name of methyl 2-[(3S)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate (CID 1079356) is methyl 2-[(3S)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate is COC(=O)CN1C(=O)[C@](O)(CC(=O)c2ccc(C)cc2C)c2ccccc21.
What is the InChIKey of methyl 2-[(3S)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate?
The InChIKey is WKOGRHIUAHYNMW-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21NO5/c1-13-8-9-15(14(2)10-13)18(23)11-21(26)16-6-4-5-7-17(16)22(20(21)25)12-19(24)27-3/h4-10,26H,11-12H2,1-3H3/t21-/m0/s1.
What are the key properties of methyl 2-[(3S)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate?
methyl 2-[(3S)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate has a molecular weight of 367.40 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate is sourced from PubChem (CID 1079356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).