2-(1H-indol-5-yl)benzoic acid

• ChemBase ID: 800369
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: c1(C(=O)O)c(cccc1)c1cc2cc[nH]c2cc1
• Canonical SMILES: OC(=O)c1ccccc1c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C15H11NO2/c17-15(18)13-4-2-1-3-12(13)10-5-6-14-11(9-10)7-8-16-14/h1-9,16H,(H,17,18)
• InChIKey: PKGXRKSYWVXMKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-5-yl)benzoic acid
• IUPAC Traditional name: 2-(1H-indol-5-yl)benzoic acid
• Synonyms: 2-(1H-Indol-5-yl)-benzoic acid

Database IDs

• CAS Number: 886363-17-3

CALCULATED PROPERTIES

• Acid pKa: 3.6770635
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5558522
• LogD (pH = 7.4): 0.062247135
• Log P: 3.376816
• Molar Refractivity: 69.5369 cm^3
• Polarizability: 28.894669 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%