methyl 3-(1-ethyl-1H-indol-3-yl)-3-oxopropanoate

• ChemBase ID: 60937
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c1(cn(c2c1cccc2)CC)C(=O)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)c1cn(c2c1cccc2)CC
• InChI: InChI=1S/C14H15NO3/c1-3-15-9-11(13(16)8-14(17)18-2)10-6-4-5-7-12(10)15/h4-7,9H,3,8H2,1-2H3
• InChIKey: SWPJEJOJQXATFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1-ethyl-1H-indol-3-yl)-3-oxopropanoate
• IUPAC Traditional name: methyl 3-(1-ethylindol-3-yl)-3-oxopropanoate
• Synonyms: Methyl 3-(1-ethyl-1H-indol-3-yl)-3-oxopropanoate

Database IDs

• MDL Number: MFCD19103569
• PubChem SID: 162026678
• PubChem CID: 56760851

CALCULATED PROPERTIES

• Acid pKa: 11.6477995
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2482615
• LogD (pH = 7.4): 2.2482374
• Log P: 2.248262
• Molar Refractivity: 68.3058 cm^3
• Polarizability: 27.321363 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false