3-{1-[(3,5-difluorophenyl)methyl]-1H-indol-3-yl}prop-2-enoic acid

• ChemBase ID: 96200
• Molecular Formular: C18H13F2NO2
• Molecular Mass: 313.2981264
• Monoisotopic Mass: 313.0914351
• SMILES: n1(cc(c2c1cccc2)/C=C/C(=O)O)Cc1cc(cc(c1)F)F
• Canonical SMILES: OC(=O)/C=C/c1cn(c2c1cccc2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C18H13F2NO2/c19-14-7-12(8-15(20)9-14)10-21-11-13(5-6-18(22)23)16-3-1-2-4-17(16)21/h1-9,11H,10H2,(H,22,23)
• InChIKey: FMNWUSCUVBOPPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3,5-difluorophenyl)methyl]-1H-indol-3-yl}prop-2-enoic acid
• IUPAC Traditional name: 3-{1-[(3,5-difluorophenyl)methyl]indol-3-yl}prop-2-enoic acid
• Synonyms: 3-[1-(3,5-difluorobenzyl)-1H-indol-3-yl]acrylic acid

Database IDs

• MDL Number: MFCD01764651
• PubChem SID: 162082849
• PubChem CID: 5709376

CALCULATED PROPERTIES

• Acid pKa: 4.313904
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2568605
• LogD (pH = 7.4): 1.5155745
• Log P: 4.4684014
• Molar Refractivity: 84.0885 cm^3
• Polarizability: 32.06154 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true