2-(acetyloxymethyl)-5-methoxy-1-methyl-4,7-dioxoindole-3-carboxylic acid

C14H13NO7 — CID 134249359

IUPAC2-(acetyloxymethyl)-5-methoxy-1-methyl-4,7-dioxoindole-3-carboxylic acid
SMILESCOC1=CC(=O)c2c(c(C(=O)O)c(COC(C)=O)n2C)C1=O
InChIInChI=1S/C14H13NO7/c1-6(16)22-5-7-10(14(19)20)11-12(15(7)2)8(17)4-9(21-3)13(11)18/h4H,5H2,1-3H3,(H,19,20)
InChIKeyMVDZWXRCJRWCJT-UHFFFAOYSA-N
MW307.26 g/mol
LogP0.70
Rot. Bonds4

About 2-(acetyloxymethyl)-5-methoxy-1-methyl-4,7-dioxoindole-3-carboxylic acid

2-(acetyloxymethyl)-5-methoxy-1-methyl-4,7-dioxoindole-3-carboxylic acid (PubChem CID 134249359) has the molecular formula C14H13NO7 and a molecular weight of 307.26 g/mol. Its IUPAC name is 2-(acetyloxymethyl)-5-methoxy-1-methyl-4,7-dioxoindole-3-carboxylic acid.

Molecular Properties

Compound Name2-(acetyloxymethyl)-5-methoxy-1-methyl-4,7-dioxoindole-3-carboxylic acid
PubChem CID134249359
Molecular FormulaC14H13NO7
Molecular Weight307.26 g/mol
Exact Mass307.07
IUPAC Name2-(acetyloxymethyl)-5-methoxy-1-methyl-4,7-dioxoindole-3-carboxylic acid
SMILESCOC1=CC(=O)c2c(c(C(=O)O)c(COC(C)=O)n2C)C1=O
InChIInChI=1S/C14H13NO7/c1-6(16)22-5-7-10(14(19)20)11-12(15(7)2)8(17)4-9(21-3)13(11)18/h4H,5H2,1-3H3,(H,19,20)
InChIKeyMVDZWXRCJRWCJT-UHFFFAOYSA-N
XLogP0.70
TPSA111.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-Carboxy-3-ethoxycarbonyl-1,2,4-trimethylpyrrole
CID 614455
(6-methoxy-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl acetate
CID 44350048
1H-Pyrrole-2,4-dicarboxylic acid, 1,3,5-trimethyl-, diethyl ester
CID 226756
ethyl 5-(aziridin-1-yl)-3-(hydroxymethyl)-4,7-dioxo-1H-indole-2-carboxylate
CID 10017079
(5-Methoxy-1-methyl-4,7-dioxo-2-propan-2-ylindol-3-yl)methyl carbamate
CID 10518718
(2-Cyclopropyl-5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl benzoate
CID 10546783
(5-Methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl benzoate
CID 10735809
(5-Methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate
CID 10832157
5-(Aziridin-1-yl)-2,3-bis(hydroxymethyl)-1-methylindole-4,7-dione
CID 11821404
2-Tert-butyl 4-ethyl 3-ethyl-5-formyl-1-methyl-1h-pyrrole-2,4-dicarboxylate
CID 9944480
3-Acetoxymethyl-1-methyl-5-methoxyindole-4,7-dione
CID 404937
(5-Methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl carbamate
CID 10468767

Frequently Asked Questions

What is the IUPAC name of 2-(acetyloxymethyl)-5-methoxy-1-methyl-4,7-dioxoindole-3-carboxylic acid?
The IUPAC name of 2-(acetyloxymethyl)-5-methoxy-1-methyl-4,7-dioxoindole-3-carboxylic acid (CID 134249359) is 2-(acetyloxymethyl)-5-methoxy-1-methyl-4,7-dioxoindole-3-carboxylic acid.
What is the SMILES notation for 2-(acetyloxymethyl)-5-methoxy-1-methyl-4,7-dioxoindole-3-carboxylic acid?
The canonical SMILES for 2-(acetyloxymethyl)-5-methoxy-1-methyl-4,7-dioxoindole-3-carboxylic acid is COC1=CC(=O)c2c(c(C(=O)O)c(COC(C)=O)n2C)C1=O.
What is the InChIKey of 2-(acetyloxymethyl)-5-methoxy-1-methyl-4,7-dioxoindole-3-carboxylic acid?
The InChIKey is MVDZWXRCJRWCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO7/c1-6(16)22-5-7-10(14(19)20)11-12(15(7)2)8(17)4-9(21-3)13(11)18/h4H,5H2,1-3H3,(H,19,20).
What are the key properties of 2-(acetyloxymethyl)-5-methoxy-1-methyl-4,7-dioxoindole-3-carboxylic acid?
2-(acetyloxymethyl)-5-methoxy-1-methyl-4,7-dioxoindole-3-carboxylic acid has a molecular weight of 307.26 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetyloxymethyl)-5-methoxy-1-methyl-4,7-dioxoindole-3-carboxylic acid is sourced from PubChem (CID 134249359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).