5-bromo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 218056
• Molecular Formular: C20H17BrN2O3
• Molecular Mass: 413.26458
• Monoisotopic Mass: 412.04225441
• SMILES: c1(oc2c(c1)cc(cc2)Br)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1oc3c(c1)cc(cc3)Br)c[nH]2
• InChI: InChI=1S/C20H17BrN2O3/c1-25-15-3-4-17-16(10-15)12(11-23-17)6-7-22-20(24)19-9-13-8-14(21)2-5-18(13)26-19/h2-5,8-11,23H,6-7H2,1H3,(H,22,24)
• InChIKey: MPRLSDPOILAYGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-benzofuran-2-carboxamide

Database IDs

• PubChem SID: 164273966
• PubChem CID: 16408038

CALCULATED PROPERTIES

• Acid pKa: 14.481201
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8496644
• LogD (pH = 7.4): 3.8496644
• Log P: 3.8496644
• Molar Refractivity: 103.2918 cm^3
• Polarizability: 41.211662 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds