1-(acetyloxy)-1H-indol-3-yl acetate

• ChemBase ID: 815783
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1c(c2ccccc2n1OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cn(c2c1cccc2)OC(=O)C
• InChI: InChI=1S/C12H11NO4/c1-8(14)16-12-7-13(17-9(2)15)11-6-4-3-5-10(11)12/h3-7H,1-2H3
• InChIKey: BFOSGUOOSPMQOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(acetyloxy)-1H-indol-3-yl acetate
• IUPAC Traditional name: 1-(acetyloxy)indol-3-yl acetate
• Synonyms: 1,3-DIACETOXYINDOLE

Database IDs

• CAS Number: 16800-67-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1498567
• LogD (pH = 7.4): 1.1498567
• Log P: 1.1498567
• Molar Refractivity: 60.6037 cm^3
• Polarizability: 24.40231 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%