1-[2-(1H-indol-3-yl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid

• ChemBase ID: 218221
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: c1(cn(c(=O)cc1)CCc1c[nH]c2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(=O)n(c1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H14N2O3/c19-15-6-5-12(16(20)21)10-18(15)8-7-11-9-17-14-4-2-1-3-13(11)14/h1-6,9-10,17H,7-8H2,(H,20,21)
• InChIKey: RFOCXDBKBAMNMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-indol-3-yl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(1H-indol-3-yl)ethyl]-6-oxopyridine-3-carboxylic acid

Database IDs

• PubChem SID: 164274131
• PubChem CID: 12257598

CALCULATED PROPERTIES

• Acid pKa: 3.7516518
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.038585816
• LogD (pH = 7.4): -1.4964324
• Log P: 1.7874881
• Molar Refractivity: 79.3953 cm^3
• Polarizability: 30.76487 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds