3-(7-methoxy-1H-indol-1-yl)propanoic acid

• ChemBase ID: 124295
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: n1(ccc2c1c(OC)ccc2)CCC(=O)O
• Canonical SMILES: COc1cccc2c1n(CCC(=O)O)cc2
• InChI: InChI=1S/C12H13NO3/c1-16-10-4-2-3-9-5-7-13(12(9)10)8-6-11(14)15/h2-5,7H,6,8H2,1H3,(H,14,15)
• InChIKey: CAJDFRRZTPYBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-methoxy-1H-indol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(7-methoxyindol-1-yl)propanoic acid
• Synonyms: 3-(7-methoxy-1H-indol-1-yl)propanoic acid

Database IDs

• PubChem SID: 162218648
• PubChem CID: 49652011

CALCULATED PROPERTIES

• Acid pKa: 4.5199003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83089304
• LogD (pH = 7.4): -0.93981135
• Log P: 1.8530086
• Molar Refractivity: 59.2884 cm^3
• Polarizability: 24.082817 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds