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

C22H23NO7 — CID 1162613

IUPACethyl 2-[(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@](O)(CC(=O)c2ccc(OC)cc2OC)c2ccccc21
InChIInChI=1S/C22H23NO7/c1-4-30-20(25)13-23-17-8-6-5-7-16(17)22(27,21(23)26)12-18(24)15-10-9-14(28-2)11-19(15)29-3/h5-11,27H,4,12-13H2,1-3H3/t22-/m0/s1
InChIKeyJUHKQZBWPJGANY-QFIPXVFZSA-N
MW413.43 g/mol
LogP2.07
Rot. Bonds8

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

ethyl 2-[(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate (PubChem CID 1162613) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is ethyl 2-[(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
PubChem CID1162613
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Nameethyl 2-[(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@](O)(CC(=O)c2ccc(OC)cc2OC)c2ccccc21
InChIInChI=1S/C22H23NO7/c1-4-30-20(25)13-23-17-8-6-5-7-16(17)22(27,21(23)26)12-18(24)15-10-9-14(28-2)11-19(15)29-3/h5-11,27H,4,12-13H2,1-3H3/t22-/m0/s1
InChIKeyJUHKQZBWPJGANY-QFIPXVFZSA-N
XLogP2.07
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
CID 2898105
3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 17078057
3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one
CID 3399275
(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 40878364
3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 2914470
ethyl 2-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-thiophen-2-ylethyl)indol-1-yl]acetate
CID 7114795
ethyl 2-[(3R)-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
CID 1341771
ethyl 2-[3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
CID 2930270
ethyl 2-[(3R)-3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-4-ylethyl)indol-1-yl]acetate
CID 1320412
methyl 2-[(3S)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 1079356
ethyl 2-[3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-2-ylethyl)indol-1-yl]acetate
CID 2927588
(3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40874933

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate (CID 1162613) is ethyl 2-[(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate is CCOC(=O)CN1C(=O)[C@](O)(CC(=O)c2ccc(OC)cc2OC)c2ccccc21.
What is the InChIKey of ethyl 2-[(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate?
The InChIKey is JUHKQZBWPJGANY-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23NO7/c1-4-30-20(25)13-23-17-8-6-5-7-16(17)22(27,21(23)26)12-18(24)15-10-9-14(28-2)11-19(15)29-3/h5-11,27H,4,12-13H2,1-3H3/t22-/m0/s1.
What are the key properties of ethyl 2-[(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate?
ethyl 2-[(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate has a molecular weight of 413.43 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate is sourced from PubChem (CID 1162613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).