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

• ChemBase ID: 121527
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1(c[nH]c2c1cccc2)C(=O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H13NO3/c1-2-17-13(16)7-12(15)10-8-14-11-6-4-3-5-9(10)11/h3-6,8,14H,2,7H2,1H3
• InChIKey: OWQVISRKOOQTHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(1H-indol-3-yl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(1H-indol-3-yl)-3-oxopropanoate
• Synonyms: ethyl 3-(1H-indol-3-yl)-3-oxopropanoate; 3-(1H-INDOL-3-YL)-3-OXO-PROPIONIC ACID ETHYL ESTER

Database IDs

• CAS Number: 52816-02-1
• MDL Number: MFCD20502966
• PubChem SID: 162215880
• PubChem CID: 747438

CALCULATED PROPERTIES

• Acid pKa: 11.269882
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.024585
• LogD (pH = 7.4): 2.0245273
• Log P: 2.0245857
• Molar Refractivity: 63.4091 cm^3
• Polarizability: 25.56 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Classification: Derivatives & analogs of Natural Compounds