2-[3-(1H-indol-5-yl)phenyl]acetic acid

• ChemBase ID: 800372
• Molecular Formular: C16H13NO2
• Molecular Mass: 251.27992
• Monoisotopic Mass: 251.09462866
• SMILES: C(C(=O)O)c1cc(ccc1)c1cc2cc[nH]c2cc1
• Canonical SMILES: OC(=O)Cc1cccc(c1)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C16H13NO2/c18-16(19)9-11-2-1-3-12(8-11)13-4-5-15-14(10-13)6-7-17-15/h1-8,10,17H,9H2,(H,18,19)
• InChIKey: UTQLDLXUWNVRHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-indol-5-yl)phenyl]acetic acid
• IUPAC Traditional name: [3-(1H-indol-5-yl)phenyl]acetic acid
• Synonyms: [3-(1H-Indol-5-yl)-phenyl]-acetic acid

Database IDs

• CAS Number: 886363-20-8

CALCULATED PROPERTIES

• Acid pKa: 4.7085705
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5012705
• LogD (pH = 7.4): 0.7235498
• Log P: 3.3569815
• Molar Refractivity: 73.5883 cm^3
• Polarizability: 30.761227 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%