3-(5-methoxy-1H-indol-1-yl)propanoic acid

• ChemBase ID: 59630
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: n1(c2c(cc1)cc(cc2)OC)CCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)ccn2CCC(=O)O
• InChI: InChI=1S/C12H13NO3/c1-16-10-2-3-11-9(8-10)4-6-13(11)7-5-12(14)15/h2-4,6,8H,5,7H2,1H3,(H,14,15)
• InChIKey: MJKNDCIJEUZJFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methoxy-1H-indol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(5-methoxyindol-1-yl)propanoic acid
• Synonyms: 3-(5-Methoxy-1H-indol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD09848563
• PubChem SID: 162064393
• PubChem CID: 17571581

CALCULATED PROPERTIES

• Acid pKa: 4.2205367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5537397
• LogD (pH = 7.4): -1.1663697
• Log P: 1.8530086
• Molar Refractivity: 59.2884 cm^3
• Polarizability: 24.07655 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