3,5-dimethyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-oxazole

• ChemBase ID: 228036
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: c1(C(=O)N2Cc3c(c4c([nH]3)cccc4)CC2)c(onc1C)C
• Canonical SMILES: Cc1noc(c1C(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C17H17N3O2/c1-10-16(11(2)22-19-10)17(21)20-8-7-13-12-5-3-4-6-14(12)18-15(13)9-20/h3-6,18H,7-9H2,1-2H3
• InChIKey: GRGYNUNVZJHVHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-oxazole
• IUPAC Traditional name: 3,5-dimethyl-4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-oxazole

Database IDs

• PubChem SID: 164283946
• PubChem CID: 71755155

CALCULATED PROPERTIES

• Acid pKa: 15.368523
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7498306
• LogD (pH = 7.4): 1.7498398
• Log P: 1.7498399
• Molar Refractivity: 84.9992 cm^3
• Polarizability: 32.258408 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds