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

• ChemBase ID: 200926
• Molecular Formular: C19H20N4O5
• Molecular Mass: 384.3859
• Monoisotopic Mass: 384.14336976
• SMILES: N1(C(=O)N(C(=O)C(=CNC(C(=O)OC)Cc2c[nH]c3c2cccc3)C1=O)C)C
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC=C1C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C19H20N4O5/c1-22-16(24)13(17(25)23(2)19(22)27)10-21-15(18(26)28-3)8-11-9-20-14-7-5-4-6-12(11)14/h4-7,9-10,15,20-21H,8H2,1-3H3
• InChIKey: GZNLQDGMVPZDFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256836
• PubChem CID: 5799464

CALCULATED PROPERTIES

• Acid pKa: 16.145443
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.78033364
• LogD (pH = 7.4): 0.7803337
• Log P: 0.7803337
• Molar Refractivity: 99.609 cm^3
• Polarizability: 39.24224 Å^3
• Polar Surface Area: 111.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds