4-[1-(2-methoxyethyl)-1H-indol-3-yl]butanoic acid

• ChemBase ID: 120279
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: n1(cc(c2c1cccc2)CCCC(=O)O)CCOC
• Canonical SMILES: COCCn1cc(c2c1cccc2)CCCC(=O)O
• InChI: InChI=1S/C15H19NO3/c1-19-10-9-16-11-12(5-4-8-15(17)18)13-6-2-3-7-14(13)16/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,17,18)
• InChIKey: OYUQOUNNXUNJJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-methoxyethyl)-1H-indol-3-yl]butanoic acid
• IUPAC Traditional name: 4-[1-(2-methoxyethyl)indol-3-yl]butanoic acid
• Synonyms: 4-(1-(2-methoxyethyl)-1H-indol-3-yl)butanoic acid

Database IDs

• PubChem SID: 162214632
• PubChem CID: 43246925

CALCULATED PROPERTIES

• Acid pKa: 4.691818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9054548
• LogD (pH = 7.4): 0.12760355
• Log P: 2.775594
• Molar Refractivity: 73.5943 cm^3
• Polarizability: 29.539722 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds