diethyl 2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate

C14H17NO6 — CID 4202404

IUPACdiethyl 2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate
SMILESCCOC(=O)C12CC=CCC1(C(=O)OCC)C(=O)C(=O)N2
InChIInChI=1S/C14H17NO6/c1-3-20-11(18)13-7-5-6-8-14(13,12(19)21-4-2)15-10(17)9(13)16/h5-6H,3-4,7-8H2,1-2H3,(H,15,17)
InChIKeyKNGVLTBVJWHCKJ-UHFFFAOYSA-N
MW295.29 g/mol
LogP-0.11
Rot. Bonds4

About diethyl 2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate

diethyl 2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate (PubChem CID 4202404) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is diethyl 2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate
PubChem CID4202404
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Namediethyl 2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate
SMILESCCOC(=O)C12CC=CCC1(C(=O)OCC)C(=O)C(=O)N2
InChIInChI=1S/C14H17NO6/c1-3-20-11(18)13-7-5-6-8-14(13,12(19)21-4-2)15-10(17)9(13)16/h5-6H,3-4,7-8H2,1-2H3,(H,15,17)
InChIKeyKNGVLTBVJWHCKJ-UHFFFAOYSA-N
XLogP-0.11
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze diethyl 2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate?
The IUPAC name of diethyl 2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate (CID 4202404) is diethyl 2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate.
What is the SMILES notation for diethyl 2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate?
The canonical SMILES for diethyl 2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate is CCOC(=O)C12CC=CCC1(C(=O)OCC)C(=O)C(=O)N2.
What is the InChIKey of diethyl 2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate?
The InChIKey is KNGVLTBVJWHCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-3-20-11(18)13-7-5-6-8-14(13,12(19)21-4-2)15-10(17)9(13)16/h5-6H,3-4,7-8H2,1-2H3,(H,15,17).
What are the key properties of diethyl 2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate?
diethyl 2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate has a molecular weight of 295.29 g/mol, XLogP of -0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate is sourced from PubChem (CID 4202404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).