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

• ChemBase ID: 198644
• Molecular Formular: C25H24N4O4
• Molecular Mass: 444.48246
• Monoisotopic Mass: 444.17975527
• SMILES: N1(C(=O)/C(=C\c2[nH]c3c(c2CCNC(=O)C)cccc3)/C(=O)NC1=O)c1c(cc(cc1)C)C
• Canonical SMILES: CC(=O)NCCc1c(/C=C\2/C(=O)NC(=O)N(C2=O)c2ccc(cc2C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N4O4/c1-14-8-9-22(15(2)12-14)29-24(32)19(23(31)28-25(29)33)13-21-18(10-11-26-16(3)30)17-6-4-5-7-20(17)27-21/h4-9,12-13,27H,10-11H2,1-3H3,(H,26,30)(H,28,31,33)/b19-13-
• InChIKey: AYVXNCBPBUNVNJ-UYRXBGFRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254554
• PubChem CID: 5522523

CALCULATED PROPERTIES

• Acid pKa: 7.5569034
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.94017
• LogD (pH = 7.4): 2.7177312
• Log P: 2.9439201
• Molar Refractivity: 124.5141 cm^3
• Polarizability: 48.005615 Å^3
• Polar Surface Area: 111.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds