1-(4-bromophenyl)-3-[2-(pyrrolidin-1-yl)-1H-inden-3-yl]prop-2-en-1-one

• ChemBase ID: 83626
• Molecular Formular: C22H20BrNO
• Molecular Mass: 394.3043
• Monoisotopic Mass: 393.07282627
• SMILES: N1(C2=C(c3ccccc3C2)/C=C/C(=O)c2ccc(cc2)Br)CCCC1
• Canonical SMILES: Brc1ccc(cc1)C(=O)/C=C/C1=C(Cc2c1cccc2)N1CCCC1
• InChI: InChI=1S/C22H20BrNO/c23-18-9-7-16(8-10-18)22(25)12-11-20-19-6-2-1-5-17(19)15-21(20)24-13-3-4-14-24/h1-2,5-12H,3-4,13-15H2
• InChIKey: SGJCWZQCTZPTIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-3-[2-(pyrrolidin-1-yl)-1H-inden-3-yl]prop-2-en-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)-3-[2-(pyrrolidin-1-yl)-3H-inden-1-yl]prop-2-en-1-one
• Synonyms: 1-(4-bromophenyl)-3-(2-tetrahydro-1H-pyrrol-1-yl-1H-inden-3-yl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00102924
• PubChem SID: 162070743
• PubChem CID: 5709271

CALCULATED PROPERTIES

• Acid pKa: 16.317312
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6693356
• LogD (pH = 7.4): 4.3739634
• Log P: 4.8483057
• Molar Refractivity: 109.0525 cm^3
• Polarizability: 40.308636 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true