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

• ChemBase ID: 199641
• Molecular Formular: C27H26N4O6
• Molecular Mass: 502.51854
• Monoisotopic Mass: 502.18523457
• SMILES: N1(C(=O)/C(=C\c2[nH]c3c(c2CCNC(=O)CCC(=O)O)cccc3)/C(=O)NC1=O)c1c(cc(cc1)C)C
• Canonical SMILES: O=C(CCC(=O)O)NCCc1c(/C=C\2/C(=O)NC(=O)N(C2=O)c2ccc(cc2C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C27H26N4O6/c1-15-7-8-22(16(2)13-15)31-26(36)19(25(35)30-27(31)37)14-21-18(17-5-3-4-6-20(17)29-21)11-12-28-23(32)9-10-24(33)34/h3-8,13-14,29H,9-12H2,1-2H3,(H,28,32)(H,33,34)(H,30,35,37)/b19-14-
• InChIKey: SGYVLKIPDQKRDU-RGEXLXHISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255551
• PubChem CID: 5925580

CALCULATED PROPERTIES

• Acid pKa: 4.301521
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.5421355
• LogD (pH = 7.4): -0.41911846
• Log P: 2.7687829
• Molar Refractivity: 135.4074 cm^3
• Polarizability: 52.224617 Å^3
• Polar Surface Area: 148.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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