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

• ChemBase ID: 813085
• Molecular Formular: C12H10BrNO3
• Molecular Mass: 296.1167
• Monoisotopic Mass: 294.98440519
• SMILES: c1(c(c2cc(ccc2[nH]1)Br)C=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C=O)cc(cc2)Br
• InChI: InChI=1S/C12H10BrNO3/c1-2-17-12(16)11-9(6-15)8-5-7(13)3-4-10(8)14-11/h3-6,14H,2H2,1H3
• InChIKey: VPJYMMSHBAEVOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-3-formyl-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-3-formyl-1H-indole-2-carboxylate
• Synonyms: ETHYL 5-BROMO-3-FORMYL-1H-INDOLE-2-CARBOXYLATE

Database IDs

• CAS Number: 100123-25-9

CALCULATED PROPERTIES

• Acid pKa: 8.883108
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8333912
• LogD (pH = 7.4): 2.8212464
• Log P: 2.8335488
• Molar Refractivity: 68.0027 cm^3
• Polarizability: 26.496195 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%