2-(5-bromo-3-formyl-1H-indol-1-yl)-N-(furan-2-ylmethyl)acetamide

• ChemBase ID: 311880
• Molecular Formular: C16H13BrN2O3
• Molecular Mass: 361.19002
• Monoisotopic Mass: 360.01095429
• SMILES: n1(cc(c2c1ccc(c2)Br)C=O)CC(=O)NCc1occc1
• Canonical SMILES: O=Cc1cn(c2c1cc(Br)cc2)CC(=O)NCc1ccco1
• InChI: InChI=1S/C16H13BrN2O3/c17-12-3-4-15-14(6-12)11(10-20)8-19(15)9-16(21)18-7-13-2-1-5-22-13/h1-6,8,10H,7,9H2,(H,18,21)
• InChIKey: WOUKGBSJAULXFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-3-formyl-1H-indol-1-yl)-N-(furan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-(5-bromo-3-formylindol-1-yl)-N-(furan-2-ylmethyl)acetamide
• Synonyms: 2-(5-bromo-3-formyl-1H-indol-1-yl)-N-(2-furylmethyl)acetamide

Database IDs

• CAS Number: 434299-98-6
• MDL Number: MFCD03272181

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4563754
• LogD (pH = 7.4): 2.4563696
• Log P: 2.4563754
• Molar Refractivity: 86.055 cm^3
• Polarizability: 33.38853 Å^3
• Polar Surface Area: 64.24 Å^2