N-[2-(1H-indol-3-yl)ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase ID: 223085
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c12c(onc2C)nc(cc1C(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H18N4O2/c1-11-9-15(17-12(2)23-25-19(17)22-11)18(24)20-8-7-13-10-21-16-6-4-3-5-14(13)16/h3-6,9-10,21H,7-8H2,1-2H3,(H,20,24)
• InChIKey: AYZIEXJCIWRSNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

Database IDs

• PubChem SID: 164278995
• PubChem CID: 17492662

CALCULATED PROPERTIES

• Acid pKa: 13.972826
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9554098
• LogD (pH = 7.4): 1.9554116
• Log P: 1.9554118
• Molar Refractivity: 95.2356 cm^3
• Polarizability: 37.1173 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds