ethyl 7-bromo-1H-indole-2-carboxylate

• ChemBase ID: 67129
• Molecular Formular: C11H10BrNO2
• Molecular Mass: 268.1066
• Monoisotopic Mass: 266.98949057
• SMILES: [nH]1c(cc2cccc(c12)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)c(Br)ccc2
• InChI: InChI=1S/C11H10BrNO2/c1-2-15-11(14)9-6-7-4-3-5-8(12)10(7)13-9/h3-6,13H,2H2,1H3
• InChIKey: FKIRSCKRJJUCNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-bromo-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 7-bromo-1H-indole-2-carboxylate
• Synonyms: Ethyl 7-bromoindole-2-carboxylate

Database IDs

• CAS Number: 16732-69-7
• MDL Number: MFCD04972046
• PubChem SID: 162032865
• PubChem CID: 7017885

CALCULATED PROPERTIES

• Acid pKa: 10.352241
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.121041
• LogD (pH = 7.4): 3.1206214
• Log P: 3.1210465
• Molar Refractivity: 61.4187 cm^3
• Polarizability: 24.548231 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%