3-[1-(2-methoxyethyl)-1H-indol-3-yl]propanoic acid

• ChemBase ID: 121196
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: n1(cc(c2c1cccc2)CCC(=O)O)CCOC
• Canonical SMILES: COCCn1cc(c2c1cccc2)CCC(=O)O
• InChI: InChI=1S/C14H17NO3/c1-18-9-8-15-10-11(6-7-14(16)17)12-4-2-3-5-13(12)15/h2-5,10H,6-9H2,1H3,(H,16,17)
• InChIKey: LLFFYRADJLCLMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-methoxyethyl)-1H-indol-3-yl]propanoic acid
• IUPAC Traditional name: 3-[1-(2-methoxyethyl)indol-3-yl]propanoic acid
• Synonyms: 3-(1-(2-methoxyethyl)-1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 162215549
• PubChem CID: 28600018

CALCULATED PROPERTIES

• Acid pKa: 4.5546083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3401133
• LogD (pH = 7.4): -0.4332864
• Log P: 2.3310254
• Molar Refractivity: 68.9933 cm^3
• Polarizability: 27.696428 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true