ethyl 2-(6-bromo-1H-indol-3-yl)acetate

• ChemBase ID: 240212
• Molecular Formular: C12H12BrNO2
• Molecular Mass: 282.13318
• Monoisotopic Mass: 281.00514063
• SMILES: c1(c2c([nH]c1)cc(cc2)Br)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1c[nH]c2c1ccc(c2)Br
• InChI: InChI=1S/C12H12BrNO2/c1-2-16-12(15)5-8-7-14-11-6-9(13)3-4-10(8)11/h3-4,6-7,14H,2,5H2,1H3
• InChIKey: DBEHTVLBNORKMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(6-bromo-1H-indol-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(6-bromo-1H-indol-3-yl)acetate
• Synonyms: ethyl 2-(6-bromo-1H-indol-3-yl)acetate

Database IDs

• MDL Number: MFCD12912004
• PubChem SID: 164296122
• PubChem CID: 16099889

CALCULATED PROPERTIES

• Acid pKa: 14.770758
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9812107
• LogD (pH = 7.4): 2.9812107
• Log P: 2.9812107
• Molar Refractivity: 65.5926 cm^3
• Polarizability: 26.37948 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.37

Product Information

• Purity: 95%