5-{2-[(2E)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]ethylidene}-1,3-diazinane-2,4,6-trione

• ChemBase ID: 192290
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: C1(=C/C=C\2/N(c3c(C2(C)C)cccc3)C)C(=O)NC(=O)NC1=O
• Canonical SMILES: O=C1NC(=O)C(=C/C=C\2/N(C)c3c(C2(C)C)cccc3)C(=O)N1
• InChI: InChI=1S/C17H17N3O3/c1-17(2)11-6-4-5-7-12(11)20(3)13(17)9-8-10-14(21)18-16(23)19-15(10)22/h4-9H,1-3H3,(H2,18,19,21,22,23)/b13-9+
• InChIKey: GITNUAYFCLMUPR-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(2E)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]ethylidene}-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-{2-[(2E)-1,3,3-trimethylindol-2-ylidene]ethylidene}-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164248200
• PubChem CID: 1572678

CALCULATED PROPERTIES

• Acid pKa: 7.8330703
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6829416
• LogD (pH = 7.4): 1.5504553
• Log P: 1.685029
• Molar Refractivity: 88.1241 cm^3
• Polarizability: 32.28608 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds