ethyl 5-bromo-3-methyl-1H-indole-2-carboxylate

• ChemBase ID: 120596
• Molecular Formular: C12H12BrNO2
• Molecular Mass: 282.13318
• Monoisotopic Mass: 281.00514063
• SMILES: c1([nH]c2c(c1C)cc(cc2)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C)cc(cc2)Br
• InChI: InChI=1S/C12H12BrNO2/c1-3-16-12(15)11-7(2)9-6-8(13)4-5-10(9)14-11/h4-6,14H,3H2,1-2H3
• InChIKey: GOXWQFATJUZNBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-3-methyl-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-3-methyl-1H-indole-2-carboxylate
• Synonyms: ethyl 5-bromo-3-methyl-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 162214949
• PubChem CID: 616662

CALCULATED PROPERTIES

• Acid pKa: 12.3955145
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6344678
• LogD (pH = 7.4): 3.634464
• Log P: 3.6344678
• Molar Refractivity: 66.4599 cm^3
• Polarizability: 26.293747 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true