ethyl 5-bromo-1H-indole-7-carboxylate

• ChemBase ID: 289370
• Molecular Formular: C11H10BrNO2
• Molecular Mass: 268.1066
• Monoisotopic Mass: 266.98949057
• SMILES: O=C(c1cc(Br)cc2c1[nH]cc2)OCC
• Canonical SMILES: CCOC(=O)c1cc(Br)cc2c1[nH]cc2
• InChI: InChI=1S/C11H10BrNO2/c1-2-15-11(14)9-6-8(12)5-7-3-4-13-10(7)9/h3-6,13H,2H2,1H3
• InChIKey: YVPFHVKOHMYAHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-1H-indole-7-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-1H-indole-7-carboxylate
• Synonyms: Ethyl 5-bromo-1H-indole-7-carboxylate

Database IDs

• CAS Number: 1065181-58-9
• MDL Number: MFCD21608002
• PubChem SID: 180674901
• PubChem CID: 59332585

CALCULATED PROPERTIES

• Acid pKa: 14.270154
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2010453
• LogD (pH = 7.4): 3.2010453
• Log P: 3.2010453
• Molar Refractivity: 61.5412 cm^3
• Polarizability: 24.53599 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%