5-({[2-(1H-indol-3-yl)ethyl]amino}methylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

• ChemBase ID: 192160
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: N1(C(=O)N(C(=O)C(=CNCCc2c[nH]c3c2cccc3)C1=O)C)C
• Canonical SMILES: O=C1N(C)C(=O)C(=CNCCc2c[nH]c3c2cccc3)C(=O)N1C
• InChI: InChI=1S/C17H18N4O3/c1-20-15(22)13(16(23)21(2)17(20)24)10-18-8-7-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,18-19H,7-8H2,1-2H3
• InChIKey: PMXIZMZMEHKCGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[2-(1H-indol-3-yl)ethyl]amino}methylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-({[2-(1H-indol-3-yl)ethyl]amino}methylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164248070
• PubChem CID: 5310780

CALCULATED PROPERTIES

• Acid pKa: 17.163391
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.94448364
• LogD (pH = 7.4): 0.9444998
• Log P: 0.9445
• Molar Refractivity: 89.01 cm^3
• Polarizability: 34.68328 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds