3-[5-fluoro-2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid

• ChemBase ID: 253121
• Molecular Formular: C18H16FNO3
• Molecular Mass: 313.3229432
• Monoisotopic Mass: 313.1114216
• SMILES: c1(c(c2c([nH]1)ccc(c2)F)CCC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1[nH]c2c(c1CCC(=O)O)cc(cc2)F
• InChI: InChI=1S/C18H16FNO3/c1-23-13-5-2-11(3-6-13)18-14(7-9-17(21)22)15-10-12(19)4-8-16(15)20-18/h2-6,8,10,20H,7,9H2,1H3,(H,21,22)
• InChIKey: XLUUZCZMTANOOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-fluoro-2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid
• IUPAC Traditional name: 3-[5-fluoro-2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid
• Synonyms: 3-[5-fluoro-2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid

Database IDs

• MDL Number: MFCD06660849
• PubChem SID: 164309031
• PubChem CID: 16227628

CALCULATED PROPERTIES

• Acid pKa: 4.3355126
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5152016
• LogD (pH = 7.4): 0.7697262
• Log P: 3.7065818
• Molar Refractivity: 84.7464 cm^3
• Polarizability: 34.664776 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 3.931

Product Information

• Purity: 95%