diethyl 2-(1-methyl-2-oxo-3H-indol-3-yl)propanedioate

C16H19NO5 — CID 5304565

IUPACdiethyl 2-(1-methyl-2-oxo-3H-indol-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1C(=O)N(C)c2ccccc21
InChIInChI=1S/C16H19NO5/c1-4-21-15(19)13(16(20)22-5-2)12-10-8-6-7-9-11(10)17(3)14(12)18/h6-9,12-13H,4-5H2,1-3H3
InChIKeyIQAJHLXTBWRNMM-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.49
Rot. Bonds5

About diethyl 2-(1-methyl-2-oxo-3H-indol-3-yl)propanedioate

diethyl 2-(1-methyl-2-oxo-3H-indol-3-yl)propanedioate (PubChem CID 5304565) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is diethyl 2-(1-methyl-2-oxo-3H-indol-3-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-methyl-2-oxo-3H-indol-3-yl)propanedioate
PubChem CID5304565
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namediethyl 2-(1-methyl-2-oxo-3H-indol-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1C(=O)N(C)c2ccccc21
InChIInChI=1S/C16H19NO5/c1-4-21-15(19)13(16(20)22-5-2)12-10-8-6-7-9-11(10)17(3)14(12)18/h6-9,12-13H,4-5H2,1-3H3
InChIKeyIQAJHLXTBWRNMM-UHFFFAOYSA-N
XLogP1.49
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 2-(1-methyl-2-oxo-3H-indol-3-yl)propanedioate 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-(1-methyl-2-oxo-3H-indol-3-yl)propanedioate?
The IUPAC name of diethyl 2-(1-methyl-2-oxo-3H-indol-3-yl)propanedioate (CID 5304565) is diethyl 2-(1-methyl-2-oxo-3H-indol-3-yl)propanedioate.
What is the SMILES notation for diethyl 2-(1-methyl-2-oxo-3H-indol-3-yl)propanedioate?
The canonical SMILES for diethyl 2-(1-methyl-2-oxo-3H-indol-3-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1C(=O)N(C)c2ccccc21.
What is the InChIKey of diethyl 2-(1-methyl-2-oxo-3H-indol-3-yl)propanedioate?
The InChIKey is IQAJHLXTBWRNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-4-21-15(19)13(16(20)22-5-2)12-10-8-6-7-9-11(10)17(3)14(12)18/h6-9,12-13H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(1-methyl-2-oxo-3H-indol-3-yl)propanedioate?
diethyl 2-(1-methyl-2-oxo-3H-indol-3-yl)propanedioate has a molecular weight of 305.33 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-methyl-2-oxo-3H-indol-3-yl)propanedioate is sourced from PubChem (CID 5304565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).