[2-(1H-indol-3-yl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

C20H16N2O6 — CID 4856746

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)OCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H16N2O6/c23-16(14-8-21-15-4-2-1-3-13(14)15)10-26-19(24)9-22-20(25)12-5-6-17-18(7-12)28-11-27-17/h1-8,21H,9-11H2,(H,22,25)
InChIKeyVSPHBCCVOWWLRP-UHFFFAOYSA-N
MW380.36 g/mol
LogP2.05
Rot. Bonds6

About [2-(1H-indol-3-yl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

[2-(1H-indol-3-yl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (PubChem CID 4856746) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
PubChem CID4856746
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)OCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H16N2O6/c23-16(14-8-21-15-4-2-1-3-13(14)15)10-26-19(24)9-22-20(25)12-5-6-17-18(7-12)28-11-27-17/h1-8,21H,9-11H2,(H,22,25)
InChIKeyVSPHBCCVOWWLRP-UHFFFAOYSA-N
XLogP2.05
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

phenacyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883743
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 4856745
2-(1,3-benzodioxol-5-yloxy)-1-(1H-indol-3-yl)ethanone
CID 2989682
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 7899244
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883000
1,3-benzodioxol-5-yl(1H-indol-3-yl)methanone
CID 43161266
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574216
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7882991
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574294
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662283
[2-(4-butylphenyl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883708
[2-(cyclopropylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883585

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (CID 4856746) is [2-(1H-indol-3-yl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is O=C(CNC(=O)c1ccc2c(c1)OCO2)OCC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The InChIKey is VSPHBCCVOWWLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6/c23-16(14-8-21-15-4-2-1-3-13(14)15)10-26-19(24)9-22-20(25)12-5-6-17-18(7-12)28-11-27-17/h1-8,21H,9-11H2,(H,22,25).
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate has a molecular weight of 380.36 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is sourced from PubChem (CID 4856746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).