3-(4-methoxy-1H-indol-1-yl)propanoic acid

• ChemBase ID: 59707
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: c12ccn(c1cccc2OC)CCC(=O)O
• Canonical SMILES: COc1cccc2c1ccn2CCC(=O)O
• InChI: InChI=1S/C12H13NO3/c1-16-11-4-2-3-10-9(11)5-7-13(10)8-6-12(14)15/h2-5,7H,6,8H2,1H3,(H,14,15)
• InChIKey: MFDAWRKZCUQUIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxy-1H-indol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-methoxyindol-1-yl)propanoic acid
• Synonyms: 3-(4-Methoxy-1H-indol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD16090044
• PubChem SID: 162064470
• PubChem CID: 49651890

CALCULATED PROPERTIES

• Acid pKa: 4.4905577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80433303
• LogD (pH = 7.4): -0.96359247
• Log P: 1.8530086
• Molar Refractivity: 59.2884 cm^3
• Polarizability: 24.080431 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds