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

• ChemBase ID: 118790
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: n1(ccc2c1cccc2)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)n1ccc2c1cccc2
• InChI: InChI=1S/C15H11NO2/c17-15(18)12-5-3-6-13(10-12)16-9-8-11-4-1-2-7-14(11)16/h1-10H,(H,17,18)
• InChIKey: ZJFUTRBRAQGFBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16640726
• PubChem SID: 162102617
• PubChem CID: 45501646

CALCULATED PROPERTIES

• Acid pKa: 3.9701269
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6328475
• LogD (pH = 7.4): -0.06436466
• Log P: 3.1723
• Molar Refractivity: 79.3943 cm^3
• Polarizability: 28.183487 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.43

Product Information

• Purity: 95+%