2-(1H-indol-3-yl)-2-oxoethyl acetate

• ChemBase ID: 183406
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(c[nH]c2c1cccc2)C(=O)COC(=O)C
• Canonical SMILES: CC(=O)OCC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H11NO3/c1-8(14)16-7-12(15)10-6-13-11-5-3-2-4-9(10)11/h2-6,13H,7H2,1H3
• InChIKey: PKWIQNMYISXPPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-2-oxoethyl acetate
• IUPAC Traditional name: 2-(1H-indol-3-yl)-2-oxoethyl acetate

Database IDs

• PubChem SID: 164239316
• PubChem CID: 214011

CALCULATED PROPERTIES

• Acid pKa: 12.876015
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2535326
• LogD (pH = 7.4): 1.2535313
• Log P: 1.2535326
• Molar Refractivity: 58.401 cm^3
• Polarizability: 23.716911 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds