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

• ChemBase ID: 223018
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c12c(c(cc(n1)C(C)C)C(=O)NCCc1c[nH]c3c1cccc3)c(no2)C
• Canonical SMILES: O=C(c1cc(nc2c1c(C)no2)C(C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H22N4O2/c1-12(2)18-10-16(19-13(3)25-27-21(19)24-18)20(26)22-9-8-14-11-23-17-7-5-4-6-15(14)17/h4-7,10-12,23H,8-9H2,1-3H3,(H,22,26)
• InChIKey: ZOMVHYMSDGBUIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278928
• PubChem CID: 45490639

CALCULATED PROPERTIES

• Acid pKa: 13.940004
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.198932
• LogD (pH = 7.4): 3.1989338
• Log P: 3.1989338
• Molar Refractivity: 104.437 cm^3
• Polarizability: 40.80379 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds