ethyl 3,5-dibromo-1H-indole-2-carboxylate

• ChemBase ID: 43938
• Molecular Formular: C11H9Br2NO2
• Molecular Mass: 347.00266
• Monoisotopic Mass: 344.90000253
• SMILES: c1(c(c2c([nH]1)ccc(c2)Br)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1Br)cc(cc2)Br
• InChI: InChI=1S/C11H9Br2NO2/c1-2-16-11(15)10-9(13)7-5-6(12)3-4-8(7)14-10/h3-5,14H,2H2,1H3
• InChIKey: HMCUTBIAGPRORJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,5-dibromo-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 3,5-dibromo-1H-indole-2-carboxylate
• Synonyms: Ethyl 3,5-dibromo-1H-indole-2-carboxylate

Database IDs

• CAS Number: 77185-78-5
• MDL Number: MFCD09027106
• PubChem SID: 162048701
• PubChem CID: 11121554

CALCULATED PROPERTIES

• Acid pKa: 9.970172
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8897862
• LogD (pH = 7.4): 3.8887753
• Log P: 3.889799
• Molar Refractivity: 69.0415 cm^3
• Polarizability: 27.520716 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192 °C; 190-192°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%