ethyl 5-(acetyloxy)-6-bromo-2-(bromomethyl)-1-methyl-1H-indole-3-carboxylate

• ChemBase ID: 288652
• Molecular Formular: C15H15Br2NO4
• Molecular Mass: 433.0919
• Monoisotopic Mass: 430.93678197
• SMILES: O=C(c1c(CBr)n(C)c2c1cc(OC(=O)C)c(Br)c2)OCC
• Canonical SMILES: CCOC(=O)c1c(CBr)n(c2c1cc(OC(=O)C)c(c2)Br)C
• InChI: InChI=1S/C15H15Br2NO4/c1-4-21-15(20)14-9-5-13(22-8(2)19)10(17)6-11(9)18(3)12(14)7-16/h5-6H,4,7H2,1-3H3
• InChIKey: MESMQGKAVXOGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(acetyloxy)-6-bromo-2-(bromomethyl)-1-methyl-1H-indole-3-carboxylate
• IUPAC Traditional name: ethyl 5-(acetyloxy)-6-bromo-2-(bromomethyl)-1-methylindole-3-carboxylate
• Synonyms: Ethyl 5-acetoxy-6-bromo-2-(bromomethyl)-1-methyl-1H-indole-3-carboxylate

Database IDs

• CAS Number: 110543-98-1
• MDL Number: MFCD00407019
• PubChem SID: 180674183
• PubChem CID: 184226

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.724721
• LogD (pH = 7.4): 3.724721
• Log P: 3.724721
• Molar Refractivity: 90.2982 cm^3
• Polarizability: 35.506805 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%