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

• ChemBase ID: 79768
• Molecular Formular: C22H21NO
• Molecular Mass: 315.40824
• Monoisotopic Mass: 315.1623143
• SMILES: N1(C2=C(c3c(cccc3)C2)/C=C/C(=O)c2ccccc2)CCCC1
• Canonical SMILES: O=C(c1ccccc1)/C=C/C1=C(Cc2c1cccc2)N1CCCC1
• InChI: InChI=1S/C22H21NO/c24-22(17-8-2-1-3-9-17)13-12-20-19-11-5-4-10-18(19)16-21(20)23-14-6-7-15-23/h1-5,8-13H,6-7,14-16H2
• InChIKey: BFBNNRYQWZCJGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00204683
• PubChem SID: 162044531
• PubChem CID: 5708628

CALCULATED PROPERTIES

• Acid pKa: 16.33772
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8976502
• LogD (pH = 7.4): 3.6031497
• Log P: 4.079553
• Molar Refractivity: 101.4297 cm^3
• Polarizability: 37.712833 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true