3-[2-(5-methoxy-1H-indol-1-yl)acetamido]propanoic acid

• ChemBase ID: 222683
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: n1(c2c(cc1)cc(cc2)OC)CC(=O)NCCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)ccn2CC(=O)NCCC(=O)O
• InChI: InChI=1S/C14H16N2O4/c1-20-11-2-3-12-10(8-11)5-7-16(12)9-13(17)15-6-4-14(18)19/h2-3,5,7-8H,4,6,9H2,1H3,(H,15,17)(H,18,19)
• InChIKey: HIGPHNAFQWUBQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-methoxy-1H-indol-1-yl)acetamido]propanoic acid
• IUPAC Traditional name: 3-[2-(5-methoxyindol-1-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164278593
• PubChem CID: 39378383

CALCULATED PROPERTIES

• Acid pKa: 4.3209324
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.45725176
• LogD (pH = 7.4): -2.1999295
• Log P: 0.7477254
• Molar Refractivity: 72.0919 cm^3
• Polarizability: 28.980453 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds