N-(2-{2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1H-indol-3-yl}ethyl)acetamide

• ChemBase ID: 196252
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: C1(=Cc2[nH]c3c(c2CCNC(=O)C)cccc3)C(=O)N(C(=O)N(C1=O)C)C
• Canonical SMILES: CC(=O)NCCc1c(C=C2C(=O)N(C)C(=O)N(C2=O)C)[nH]c2c1cccc2
• InChI: InChI=1S/C19H20N4O4/c1-11(24)20-9-8-13-12-6-4-5-7-15(12)21-16(13)10-14-17(25)22(2)19(27)23(3)18(14)26/h4-7,10,21H,8-9H2,1-3H3,(H,20,24)
• InChIKey: PLHKWHKUWADIGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1H-indol-3-yl}ethyl)acetamide
• IUPAC Traditional name: N-(2-{2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1H-indol-3-yl}ethyl)acetamide

Database IDs

• PubChem SID: 164252162
• PubChem CID: 5581179

CALCULATED PROPERTIES

• Acid pKa: 14.683485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.48279485
• LogD (pH = 7.4): 0.482795
• Log P: 0.48279503
• Molar Refractivity: 99.5508 cm^3
• Polarizability: 38.597134 Å^3
• Polar Surface Area: 102.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds