ethyl 5-bromo-3-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-1H-indole-2-carboxylate

• ChemBase ID: 180874
• Molecular Formular: C21H17BrN2O4
• Molecular Mass: 441.27468
• Monoisotopic Mass: 440.03716903
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCc1c([nH]c2c1cc(cc2)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1CCN1C(=O)c3c(C1=O)cccc3)cc(cc2)Br
• InChI: InChI=1S/C21H17BrN2O4/c1-2-28-21(27)18-13(16-11-12(22)7-8-17(16)23-18)9-10-24-19(25)14-5-3-4-6-15(14)20(24)26/h3-8,11,23H,2,9-10H2,1H3
• InChIKey: BTZPKNRVBCPAIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-3-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 164236784
• PubChem CID: 1747696

CALCULATED PROPERTIES

• Acid pKa: 10.919042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0780325
• LogD (pH = 7.4): 4.077919
• Log P: 4.078034
• Molar Refractivity: 108.9398 cm^3
• Polarizability: 41.643486 Å^3
• Polar Surface Area: 79.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds