ethyl 4,7-dioxo-1H-indole-2-carboxylate

C11H9NO4 — CID 15357934

IUPACethyl 4,7-dioxo-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c([nH]1)C(=O)C=CC2=O
InChIInChI=1S/C11H9NO4/c1-2-16-11(15)7-5-6-8(13)3-4-9(14)10(6)12-7/h3-5,12H,2H2,1H3
InChIKeyMERYPGHLSNCGIM-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.13
Rot. Bonds2

About ethyl 4,7-dioxo-1H-indole-2-carboxylate

ethyl 4,7-dioxo-1H-indole-2-carboxylate (PubChem CID 15357934) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is ethyl 4,7-dioxo-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,7-dioxo-1H-indole-2-carboxylate
PubChem CID15357934
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Nameethyl 4,7-dioxo-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c([nH]1)C(=O)C=CC2=O
InChIInChI=1S/C11H9NO4/c1-2-16-11(15)7-5-6-8(13)3-4-9(14)10(6)12-7/h3-5,12H,2H2,1H3
InChIKeyMERYPGHLSNCGIM-UHFFFAOYSA-N
XLogP1.13
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 4,7-dioxo-1H-indole-2-carboxylate?
The IUPAC name of ethyl 4,7-dioxo-1H-indole-2-carboxylate (CID 15357934) is ethyl 4,7-dioxo-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 4,7-dioxo-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 4,7-dioxo-1H-indole-2-carboxylate is CCOC(=O)c1cc2c([nH]1)C(=O)C=CC2=O.
What is the InChIKey of ethyl 4,7-dioxo-1H-indole-2-carboxylate?
The InChIKey is MERYPGHLSNCGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-2-16-11(15)7-5-6-8(13)3-4-9(14)10(6)12-7/h3-5,12H,2H2,1H3.
What are the key properties of ethyl 4,7-dioxo-1H-indole-2-carboxylate?
ethyl 4,7-dioxo-1H-indole-2-carboxylate has a molecular weight of 219.20 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,7-dioxo-1H-indole-2-carboxylate is sourced from PubChem (CID 15357934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).