ethyl 3-(acetyloxymethyl)-5-(aziridin-1-yl)-4,7-dioxo-1H-indole-2-carboxylate

C16H16N2O6 — CID 10991185

IUPACethyl 3-(acetyloxymethyl)-5-(aziridin-1-yl)-4,7-dioxo-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1COC(C)=O)C(=O)C(N1CC1)=CC2=O
InChIInChI=1S/C16H16N2O6/c1-3-23-16(22)13-9(7-24-8(2)19)12-14(17-13)11(20)6-10(15(12)21)18-4-5-18/h6,17H,3-5,7H2,1-2H3
InChIKeyXQCBQICITWYCLC-UHFFFAOYSA-N
MW332.31 g/mol
LogP0.83
Rot. Bonds5

About ethyl 3-(acetyloxymethyl)-5-(aziridin-1-yl)-4,7-dioxo-1H-indole-2-carboxylate

ethyl 3-(acetyloxymethyl)-5-(aziridin-1-yl)-4,7-dioxo-1H-indole-2-carboxylate (PubChem CID 10991185) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is ethyl 3-(acetyloxymethyl)-5-(aziridin-1-yl)-4,7-dioxo-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(acetyloxymethyl)-5-(aziridin-1-yl)-4,7-dioxo-1H-indole-2-carboxylate
PubChem CID10991185
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Nameethyl 3-(acetyloxymethyl)-5-(aziridin-1-yl)-4,7-dioxo-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1COC(C)=O)C(=O)C(N1CC1)=CC2=O
InChIInChI=1S/C16H16N2O6/c1-3-23-16(22)13-9(7-24-8(2)19)12-14(17-13)11(20)6-10(15(12)21)18-4-5-18/h6,17H,3-5,7H2,1-2H3
InChIKeyXQCBQICITWYCLC-UHFFFAOYSA-N
XLogP0.83
TPSA105.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(acetyloxymethyl)-5-(aziridin-1-yl)-4,7-dioxo-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-(acetyloxymethyl)-5-(aziridin-1-yl)-4,7-dioxo-1H-indole-2-carboxylate (CID 10991185) is ethyl 3-(acetyloxymethyl)-5-(aziridin-1-yl)-4,7-dioxo-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-(acetyloxymethyl)-5-(aziridin-1-yl)-4,7-dioxo-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-(acetyloxymethyl)-5-(aziridin-1-yl)-4,7-dioxo-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(c1COC(C)=O)C(=O)C(N1CC1)=CC2=O.
What is the InChIKey of ethyl 3-(acetyloxymethyl)-5-(aziridin-1-yl)-4,7-dioxo-1H-indole-2-carboxylate?
The InChIKey is XQCBQICITWYCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-3-23-16(22)13-9(7-24-8(2)19)12-14(17-13)11(20)6-10(15(12)21)18-4-5-18/h6,17H,3-5,7H2,1-2H3.
What are the key properties of ethyl 3-(acetyloxymethyl)-5-(aziridin-1-yl)-4,7-dioxo-1H-indole-2-carboxylate?
ethyl 3-(acetyloxymethyl)-5-(aziridin-1-yl)-4,7-dioxo-1H-indole-2-carboxylate has a molecular weight of 332.31 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(acetyloxymethyl)-5-(aziridin-1-yl)-4,7-dioxo-1H-indole-2-carboxylate is sourced from PubChem (CID 10991185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).