3-[6-(benzyloxy)-1H-indol-1-yl]propanoic acid

• ChemBase ID: 59893
• Molecular Formular: C18H17NO3
• Molecular Mass: 295.33248
• Monoisotopic Mass: 295.12084341
• SMILES: n1(c2c(cc1)ccc(c2)OCc1ccccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C18H17NO3/c20-18(21)9-11-19-10-8-15-6-7-16(12-17(15)19)22-13-14-4-2-1-3-5-14/h1-8,10,12H,9,11,13H2,(H,20,21)
• InChIKey: PGFBWFPGEYRHRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(benzyloxy)-1H-indol-1-yl]propanoic acid
• IUPAC Traditional name: 3-[6-(benzyloxy)indol-1-yl]propanoic acid
• Synonyms: 3-(6-(benzyloxy)-1H-indol-1-yl)propanoic acid; 3-[6-(Benzyloxy)-1H-indol-1-yl]propanoic acid

Database IDs

• MDL Number: MFCD16090140
• PubChem SID: 162064656
• PubChem CID: 49651998

CALCULATED PROPERTIES

• Acid pKa: 4.312614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3647356
• LogD (pH = 7.4): 0.6237081
• Log P: 3.5774817
• Molar Refractivity: 83.901 cm^3
• Polarizability: 33.68232 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false