[2-(acetyloxymethyl)-6-(aziridin-1-yl)-5-methyl-4,7-dioxo-1H-indol-3-yl]methyl acetate

C17H18N2O6 — CID 10427705

IUPAC[2-(acetyloxymethyl)-6-(aziridin-1-yl)-5-methyl-4,7-dioxo-1H-indol-3-yl]methyl acetate
SMILESCC(=O)OCc1[nH]c2c(c1COC(C)=O)C(=O)C(C)=C(N1CC1)C2=O
InChIInChI=1S/C17H18N2O6/c1-8-15(19-4-5-19)17(23)14-13(16(8)22)11(6-24-9(2)20)12(18-14)7-25-10(3)21/h18H,4-7H2,1-3H3
InChIKeyNSMPFJWHTKNYRS-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.11
Rot. Bonds5

About [2-(acetyloxymethyl)-6-(aziridin-1-yl)-5-methyl-4,7-dioxo-1H-indol-3-yl]methyl acetate

[2-(acetyloxymethyl)-6-(aziridin-1-yl)-5-methyl-4,7-dioxo-1H-indol-3-yl]methyl acetate (PubChem CID 10427705) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-6-(aziridin-1-yl)-5-methyl-4,7-dioxo-1H-indol-3-yl]methyl acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-6-(aziridin-1-yl)-5-methyl-4,7-dioxo-1H-indol-3-yl]methyl acetate
PubChem CID10427705
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name[2-(acetyloxymethyl)-6-(aziridin-1-yl)-5-methyl-4,7-dioxo-1H-indol-3-yl]methyl acetate
SMILESCC(=O)OCc1[nH]c2c(c1COC(C)=O)C(=O)C(C)=C(N1CC1)C2=O
InChIInChI=1S/C17H18N2O6/c1-8-15(19-4-5-19)17(23)14-13(16(8)22)11(6-24-9(2)20)12(18-14)7-25-10(3)21/h18H,4-7H2,1-3H3
InChIKeyNSMPFJWHTKNYRS-UHFFFAOYSA-N
XLogP1.11
TPSA105.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.11
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 [2-(acetyloxymethyl)-6-(aziridin-1-yl)-5-methyl-4,7-dioxo-1H-indol-3-yl]methyl acetate?
The IUPAC name of [2-(acetyloxymethyl)-6-(aziridin-1-yl)-5-methyl-4,7-dioxo-1H-indol-3-yl]methyl acetate (CID 10427705) is [2-(acetyloxymethyl)-6-(aziridin-1-yl)-5-methyl-4,7-dioxo-1H-indol-3-yl]methyl acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-6-(aziridin-1-yl)-5-methyl-4,7-dioxo-1H-indol-3-yl]methyl acetate?
The canonical SMILES for [2-(acetyloxymethyl)-6-(aziridin-1-yl)-5-methyl-4,7-dioxo-1H-indol-3-yl]methyl acetate is CC(=O)OCc1[nH]c2c(c1COC(C)=O)C(=O)C(C)=C(N1CC1)C2=O.
What is the InChIKey of [2-(acetyloxymethyl)-6-(aziridin-1-yl)-5-methyl-4,7-dioxo-1H-indol-3-yl]methyl acetate?
The InChIKey is NSMPFJWHTKNYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-8-15(19-4-5-19)17(23)14-13(16(8)22)11(6-24-9(2)20)12(18-14)7-25-10(3)21/h18H,4-7H2,1-3H3.
What are the key properties of [2-(acetyloxymethyl)-6-(aziridin-1-yl)-5-methyl-4,7-dioxo-1H-indol-3-yl]methyl acetate?
[2-(acetyloxymethyl)-6-(aziridin-1-yl)-5-methyl-4,7-dioxo-1H-indol-3-yl]methyl acetate has a molecular weight of 346.34 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-6-(aziridin-1-yl)-5-methyl-4,7-dioxo-1H-indol-3-yl]methyl acetate is sourced from PubChem (CID 10427705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).