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

• ChemBase ID: 199564
• Molecular Formular: C26H24N4O7
• Molecular Mass: 504.49136
• Monoisotopic Mass: 504.16449913
• SMILES: N1(C(=O)/C(=C\c2[nH]c3c(c2CCNC(=O)CCC(=O)O)cccc3)/C(=O)NC1=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(=O)NC(=O)/C(=C/c2[nH]c3c(c2CCNC(=O)CCC(=O)O)cccc3)/C1=O
• InChI: InChI=1S/C26H24N4O7/c1-37-16-6-4-5-15(13-16)30-25(35)19(24(34)29-26(30)36)14-21-18(17-7-2-3-8-20(17)28-21)11-12-27-22(31)9-10-23(32)33/h2-8,13-14,28H,9-12H2,1H3,(H,27,31)(H,32,33)(H,29,34,36)/b19-14-
• InChIKey: OGFOKAKSTSAVRI-RGEXLXHISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255474
• PubChem CID: 5912718

CALCULATED PROPERTIES

• Acid pKa: 4.3015194
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.35762104
• LogD (pH = 7.4): -1.6036634
• Log P: 1.5842689
• Molar Refractivity: 131.7882 cm^3
• Polarizability: 51.239494 Å^3
• Polar Surface Area: 157.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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