[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate

C21H20N2O7 — CID 8576627

IUPAC[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)CN2C(=O)C(=O)c3ccccc32)cc1OC
InChIInChI=1S/C21H20N2O7/c1-12(20(26)22-13-8-9-16(28-2)17(10-13)29-3)30-18(24)11-23-15-7-5-4-6-14(15)19(25)21(23)27/h4-10,12H,11H2,1-3H3,(H,22,26)/t12-/m0/s1
InChIKeyIHQWUYXXZQMKNY-LBPRGKRZSA-N
MW412.40 g/mol
LogP1.80
Rot. Bonds7

About [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate

[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate (PubChem CID 8576627) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
PubChem CID8576627
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)CN2C(=O)C(=O)c3ccccc32)cc1OC
InChIInChI=1S/C21H20N2O7/c1-12(20(26)22-13-8-9-16(28-2)17(10-13)29-3)30-18(24)11-23-15-7-5-4-6-14(15)19(25)21(23)27/h4-10,12H,11H2,1-3H3,(H,22,26)/t12-/m0/s1
InChIKeyIHQWUYXXZQMKNY-LBPRGKRZSA-N
XLogP1.80
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dimethoxyanilino)methyl]indole-2,3-dione
CID 134086768
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804457
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804466
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804404
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4249582
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804306
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951292
[(2R)-1-(2-methoxyanilino)-1-oxobutan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7027420
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 8957842
[(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 31459467
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763591
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
CID 8576727

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate?
The IUPAC name of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate (CID 8576627) is [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate.
What is the SMILES notation for [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate?
The canonical SMILES for [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate is COc1ccc(NC(=O)[C@H](C)OC(=O)CN2C(=O)C(=O)c3ccccc32)cc1OC.
What is the InChIKey of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate?
The InChIKey is IHQWUYXXZQMKNY-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-12(20(26)22-13-8-9-16(28-2)17(10-13)29-3)30-18(24)11-23-15-7-5-4-6-14(15)19(25)21(23)27/h4-10,12H,11H2,1-3H3,(H,22,26)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate?
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate has a molecular weight of 412.40 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate is sourced from PubChem (CID 8576627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).