3-(1H-indol-5-yl)benzoic acid

• ChemBase ID: 800368
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: c1(C(=O)O)cc(ccc1)c1cc2cc[nH]c2cc1
• Canonical SMILES: OC(=O)c1cccc(c1)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C15H11NO2/c17-15(18)13-3-1-2-10(9-13)11-4-5-14-12(8-11)6-7-16-14/h1-9,16H,(H,17,18)
• InChIKey: VKHHKQSCGXEKEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-5-yl)benzoic acid
• IUPAC Traditional name: 3-(1H-indol-5-yl)benzoic acid
• Synonyms: 3-(1H-Indol-5-yl)-benzoic acid

Database IDs

• CAS Number: 886363-16-2

CALCULATED PROPERTIES

• Acid pKa: 3.99833
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.865731
• LogD (pH = 7.4): 0.21678905
• Log P: 3.376816
• Molar Refractivity: 69.5369 cm^3
• Polarizability: 28.888859 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%