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

• ChemBase ID: 217996
• Molecular Formular: C19H15BrN2O2
• Molecular Mass: 383.2386
• Monoisotopic Mass: 382.03168973
• SMILES: c1(oc2c(c1)cc(cc2)Br)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: Brc1ccc2c(c1)cc(o2)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H15BrN2O2/c20-14-5-6-17-13(9-14)10-18(24-17)19(23)21-8-7-12-11-22-16-4-2-1-3-15(12)16/h1-6,9-11,22H,7-8H2,(H,21,23)
• InChIKey: DZUTZEFZLRZROQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273906
• PubChem CID: 16407982

CALCULATED PROPERTIES

• Acid pKa: 14.476346
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.0073357
• LogD (pH = 7.4): 4.0073357
• Log P: 4.0073357
• Molar Refractivity: 96.8286 cm^3
• Polarizability: 38.679024 Å^3
• Polar Surface Area: 58.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds