methyl 3-(1H-indol-3-yl)-2-({[(5Z)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}amino)propanoate

• ChemBase ID: 199425
• Molecular Formular: C18H18N4O5
• Molecular Mass: 370.35932
• Monoisotopic Mass: 370.1277197
• SMILES: N1(C(=O)NC(=O)/C(=C/NC(C(=O)OC)Cc2c[nH]c3c2cccc3)/C1=O)C
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)N/C=C\1/C(=O)NC(=O)N(C1=O)C
• InChI: InChI=1S/C18H18N4O5/c1-22-16(24)12(15(23)21-18(22)26)9-20-14(17(25)27-2)7-10-8-19-13-6-4-3-5-11(10)13/h3-6,8-9,14,19-20H,7H2,1-2H3,(H,21,23,26)/b12-9-
• InChIKey: MNMMERKRJHAMMN-XFXZXTDPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255335
• PubChem CID: 6138375

CALCULATED PROPERTIES

• Acid pKa: 8.065154
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5554907
• LogD (pH = 7.4): 0.47272375
• Log P: 0.5566576
• Molar Refractivity: 94.7123 cm^3
• Polarizability: 37.408356 Å^3
• Polar Surface Area: 120.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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