ethyl 2-(1H-indol-2-yl)acetate

• ChemBase ID: 287243
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: O=C(OCC)Cc1[nH]c2c(c1)cccc2
• Canonical SMILES: CCOC(=O)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C12H13NO2/c1-2-15-12(14)8-10-7-9-5-3-4-6-11(9)13-10/h3-7,13H,2,8H2,1H3
• InChIKey: FODUBFGFNKKYPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1H-indol-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(1H-indol-2-yl)acetate
• Synonyms: Ethyl 2-(1H-indol-2-yl)acetate

Database IDs

• CAS Number: 33588-64-6
• PubChem SID: 180672774
• PubChem CID: 11106442

CALCULATED PROPERTIES

• Acid pKa: 14.779668
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1324592
• LogD (pH = 7.4): 2.1324592
• Log P: 2.1324592
• Molar Refractivity: 57.8473 cm^3
• Polarizability: 23.673891 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%