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

• ChemBase ID: 198936
• Molecular Formular: C26H26N4O4
• Molecular Mass: 458.50904
• Monoisotopic Mass: 458.19540533
• SMILES: N1(C(=O)/C(=C\c2[nH]c3c(c2CCNC(=O)CC)cccc3)/C(=O)NC1=O)c1c(cc(cc1)C)C
• Canonical SMILES: CCC(=O)NCCc1c(/C=C\2/C(=O)NC(=O)N(C2=O)c2ccc(cc2C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C26H26N4O4/c1-4-23(31)27-12-11-18-17-7-5-6-8-20(17)28-21(18)14-19-24(32)29-26(34)30(25(19)33)22-10-9-15(2)13-16(22)3/h5-10,13-14,28H,4,11-12H2,1-3H3,(H,27,31)(H,29,32,34)/b19-14-
• InChIKey: CBDHYGSFYWRVRK-RGEXLXHISA-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]propanamide
• 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]propanamide

Database IDs

• PubChem SID: 164254846
• PubChem CID: 5581545

CALCULATED PROPERTIES

• Acid pKa: 7.5569034
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.6407058
• LogD (pH = 7.4): 3.418267
• Log P: 3.644456
• Molar Refractivity: 129.141 cm^3
• Polarizability: 49.846783 Å^3
• Polar Surface Area: 111.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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