2-[6-(benzyloxy)-1H-indol-1-yl]acetic acid

• ChemBase ID: 60089
• Molecular Formular: C17H15NO3
• Molecular Mass: 281.3059
• Monoisotopic Mass: 281.10519335
• SMILES: n1(c2c(cc1)ccc(c2)OCc1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C17H15NO3/c19-17(20)11-18-9-8-14-6-7-15(10-16(14)18)21-12-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,19,20)
• InChIKey: PQMINNOUHIVWIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(benzyloxy)-1H-indol-1-yl]acetic acid
• IUPAC Traditional name: [6-(benzyloxy)indol-1-yl]acetic acid
• Synonyms: 2-(6-(benzyloxy)-1H-indol-1-yl)acetic acid; [6-(Benzyloxy)-1H-indol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD11982992
• PubChem SID: 162025830
• PubChem CID: 39000077

CALCULATED PROPERTIES

• Acid pKa: 3.9121735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7465051
• LogD (pH = 7.4): 0.1332096
• Log P: 3.3404691
• Molar Refractivity: 79.2016 cm^3
• Polarizability: 31.836918 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false