(5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl acetate

C13H13NO5 — CID 11065270

IUPAC(5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl acetate
SMILESCOC1=CC(=O)c2c(cc(COC(C)=O)n2C)C1=O
InChIInChI=1S/C13H13NO5/c1-7(15)19-6-8-4-9-12(14(8)2)10(16)5-11(18-3)13(9)17/h4-5H,6H2,1-3H3
InChIKeyCWRREVSUPBUQOZ-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.00
Rot. Bonds3

About (5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl acetate

(5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl acetate (PubChem CID 11065270) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is (5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl acetate.

Molecular Properties

Compound Name(5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl acetate
PubChem CID11065270
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name(5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl acetate
SMILESCOC1=CC(=O)c2c(cc(COC(C)=O)n2C)C1=O
InChIInChI=1S/C13H13NO5/c1-7(15)19-6-8-4-9-12(14(8)2)10(16)5-11(18-3)13(9)17/h4-5H,6H2,1-3H3
InChIKeyCWRREVSUPBUQOZ-UHFFFAOYSA-N
XLogP1.00
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl acetate?
The IUPAC name of (5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl acetate (CID 11065270) is (5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl acetate.
What is the SMILES notation for (5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl acetate?
The canonical SMILES for (5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl acetate is COC1=CC(=O)c2c(cc(COC(C)=O)n2C)C1=O.
What is the InChIKey of (5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl acetate?
The InChIKey is CWRREVSUPBUQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-7(15)19-6-8-4-9-12(14(8)2)10(16)5-11(18-3)13(9)17/h4-5H,6H2,1-3H3.
What are the key properties of (5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl acetate?
(5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl acetate has a molecular weight of 263.25 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl acetate is sourced from PubChem (CID 11065270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).