3-(1H-indol-3-yl)-3-(pyridin-4-yl)propanoic acid

• ChemBase ID: 30633
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: c1(c[nH]c2c1cccc2)C(CC(=O)O)c1ccncc1
• Canonical SMILES: OC(=O)CC(c1c[nH]c2c1cccc2)c1ccncc1
• InChI: InChI=1S/C16H14N2O2/c19-16(20)9-13(11-5-7-17-8-6-11)14-10-18-15-4-2-1-3-12(14)15/h1-8,10,13,18H,9H2,(H,19,20)
• InChIKey: UAXLGHAFKLPXEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-3-(pyridin-4-yl)propanoic acid
• IUPAC Traditional name: 3-(1H-indol-3-yl)-3-(pyridin-4-yl)propanoic acid
• Synonyms: 3-(1H-Indol-3-yl)-3-pyridin-4-yl-propionic acid

Database IDs

• MDL Number: MFCD05256454
• PubChem SID: 160993940
• PubChem CID: 3157817

CALCULATED PROPERTIES

• Log P: 1.4432137
• Molar Refractivity: 75.5398 cm^3
• Polarizability: 30.266527 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.2592597
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1681342
• LogD (pH = 7.4): -0.48907658

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false