4-(1-benzyl-1H-indol-3-yl)but-3-en-2-one

• ChemBase ID: 79858
• Molecular Formular: C19H17NO
• Molecular Mass: 275.34438
• Monoisotopic Mass: 275.13101417
• SMILES: n1(cc(c2ccccc12)/C=C/C(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)/C=C/c1cn(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C19H17NO/c1-15(21)11-12-17-14-20(13-16-7-3-2-4-8-16)19-10-6-5-9-18(17)19/h2-12,14H,13H2,1H3
• InChIKey: CETLWDZPWCZVAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzyl-1H-indol-3-yl)but-3-en-2-one
• IUPAC Traditional name: 4-(1-benzylindol-3-yl)but-3-en-2-one
• Synonyms: 4-(1-benzyl-1H-indol-3-yl)but-3-en-2-one

Database IDs

• MDL Number: MFCD00218456
• PubChem SID: 162044621
• PubChem CID: 5708635

CALCULATED PROPERTIES

• Acid pKa: 19.666168
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.512623
• LogD (pH = 7.4): 4.512623
• Log P: 4.512623
• Molar Refractivity: 87.2068 cm^3
• Polarizability: 34.283096 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true