2-{1-[(4-fluorophenyl)methyl]-1H-indol-3-yl}acetic acid

• ChemBase ID: 42100
• Molecular Formular: C17H14FNO2
• Molecular Mass: 283.2969632
• Monoisotopic Mass: 283.10085691
• SMILES: n1(cc(c2c1cccc2)CC(=O)O)Cc1ccc(F)cc1
• Canonical SMILES: OC(=O)Cc1cn(c2c1cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H14FNO2/c18-14-7-5-12(6-8-14)10-19-11-13(9-17(20)21)15-3-1-2-4-16(15)19/h1-8,11H,9-10H2,(H,20,21)
• InChIKey: MSECUWYFWKAGLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-fluorophenyl)methyl]-1H-indol-3-yl}acetic acid
• IUPAC Traditional name: {1-[(4-fluorophenyl)methyl]indol-3-yl}acetic acid
• Synonyms: 2-[1-(4-Fluorobenzyl)-1H-indol-3-yl]acetic acid; 1-[(4-Fluorobenzyl)-1H-indol-3-yl]acetic acid; [1-(4-fluorobenzyl)-1H-indol-3-yl]acetic acid

Database IDs

• CAS Number: 176204-51-6
• MDL Number: MFCD00794686
• PubChem SID: 162046863
• PubChem CID: 2774436

CALCULATED PROPERTIES

• Acid pKa: 4.353415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6258843
• LogD (pH = 7.4): 0.87713784
• Log P: 3.8006072
• Molar Refractivity: 78.1778 cm^3
• Polarizability: 30.720793 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 166 °C; 163-166°C
• Partition Coefficient: 4.368

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%