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

• ChemBase ID: 216848
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)NCCC(=O)O
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCCC(=O)O
• InChI: InChI=1S/C13H14N2O3/c16-12(14-6-5-13(17)18)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,15H,5-7H2,(H,14,16)(H,17,18)
• InChIKey: ZXSGFGTUYKNDSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272758
• PubChem CID: 582776

CALCULATED PROPERTIES

• Acid pKa: 4.4122725
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.2787849
• LogD (pH = 7.4): -2.0370257
• Log P: 0.8414856
• Molar Refractivity: 65.955 cm^3
• Polarizability: 26.451666 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds