ethyl 4-(1H-indol-3-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 221495
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: C1(=C(NC(=O)NC1c1c[nH]c2c1cccc2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)NC1c1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H17N3O3/c1-3-22-15(20)13-9(2)18-16(21)19-14(13)11-8-17-12-7-5-4-6-10(11)12/h4-8,14,17H,3H2,1-2H3,(H2,18,19,21)
• InChIKey: OWMTWDUCUVYTAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(1H-indol-3-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-(1H-indol-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

Database IDs

• PubChem SID: 164277405
• PubChem CID: 11277959

CALCULATED PROPERTIES

• Acid pKa: 12.662877
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.3390644
• LogD (pH = 7.4): 1.3390622
• Log P: 1.3390644
• Molar Refractivity: 82.5204 cm^3
• Polarizability: 32.394886 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds