1-[(2-fluorophenyl)methyl]-1H-indole-2-carboxylic acid

• ChemBase ID: 259436
• Molecular Formular: C16H12FNO2
• Molecular Mass: 269.2703832
• Monoisotopic Mass: 269.08520685
• SMILES: n1(c(cc2c1cccc2)C(=O)O)Cc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Cn1c(cc2c1cccc2)C(=O)O
• InChI: InChI=1S/C16H12FNO2/c17-13-7-3-1-6-12(13)10-18-14-8-4-2-5-11(14)9-15(18)16(19)20/h1-9H,10H2,(H,19,20)
• InChIKey: XYDOYFJXQVZCRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]indole-2-carboxylic acid
• Synonyms: 1-[(2-fluorophenyl)methyl]-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD11858049
• PubChem SID: 164315346
• PubChem CID: 20109676

CALCULATED PROPERTIES

• Acid pKa: 3.381581
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6352665
• LogD (pH = 7.4): 0.33294505
• Log P: 3.740443
• Molar Refractivity: 74.0039 cm^3
• Polarizability: 28.867428 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.421

Product Information

• Purity: 95%