5-bromo-1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indole-3-carbaldehyde

• ChemBase ID: 311879
• Molecular Formular: C15H15BrN2O2
• Molecular Mass: 335.1958
• Monoisotopic Mass: 334.03168973
• SMILES: n1(cc(c2c1ccc(c2)Br)C=O)CC(=O)N1CCCC1
• Canonical SMILES: O=Cc1cn(c2c1cc(Br)cc2)CC(=O)N1CCCC1
• InChI: InChI=1S/C15H15BrN2O2/c16-12-3-4-14-13(7-12)11(10-19)8-18(14)9-15(20)17-5-1-2-6-17/h3-4,7-8,10H,1-2,5-6,9H2
• InChIKey: MGPAZXISZRGLIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 5-bromo-1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]indole-3-carbaldehyde
• Synonyms: 5-bromo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 434299-46-4
• MDL Number: MFCD03272180

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.301129
• LogD (pH = 7.4): 2.301129
• Log P: 2.301129
• Molar Refractivity: 81.4892 cm^3
• Polarizability: 31.691599 Å^3
• Polar Surface Area: 42.31 Å^2