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

• ChemBase ID: 222987
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1(ccc2c1cccc2)CC(=O)NCCC(=O)O
• Canonical SMILES: O=C(Cn1ccc2c1cccc2)NCCC(=O)O
• InChI: InChI=1S/C13H14N2O3/c16-12(14-7-5-13(17)18)9-15-8-6-10-3-1-2-4-11(10)15/h1-4,6,8H,5,7,9H2,(H,14,16)(H,17,18)
• InChIKey: UPZRIANLEODVIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278897
• PubChem CID: 22216510

CALCULATED PROPERTIES

• Acid pKa: 4.4231944
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.20482542
• LogD (pH = 7.4): -1.9646175
• Log P: 0.9053967
• Molar Refractivity: 65.6287 cm^3
• Polarizability: 26.453007 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds