1,3-dimethyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-ylidene}-1,3-diazinane-2,4,6-trione

• ChemBase ID: 219544
• Molecular Formular: C17H16N4O3
• Molecular Mass: 324.33394
• Monoisotopic Mass: 324.12224039
• SMILES: C1(=C2c3[nH]c4c(c3CCN2)cccc4)C(=O)N(C(=O)N(C1=O)C)C
• Canonical SMILES: O=C1N(C)C(=O)C(=C2NCCc3c2[nH]c2c3cccc2)C(=O)N1C
• InChI: InChI=1S/C17H16N4O3/c1-20-15(22)12(16(23)21(2)17(20)24)14-13-10(7-8-18-14)9-5-3-4-6-11(9)19-13/h3-6,18-19H,7-8H2,1-2H3
• InChIKey: PKLGFUFVDULMFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-ylidene}-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1,3-dimethyl-5-{2H,3H,4H,9H-pyrido[3,4-b]indol-1-ylidene}-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164275454
• PubChem CID: 16409445

CALCULATED PROPERTIES

• Acid pKa: 15.436374
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33122426
• LogD (pH = 7.4): 0.3312594
• Log P: 0.33125988
• Molar Refractivity: 88.5126 cm^3
• Polarizability: 34.02796 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds