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

• ChemBase ID: 201441
• Molecular Formular: C19H20N4O5
• Molecular Mass: 384.3859
• Monoisotopic Mass: 384.14336976
• SMILES: C1(=CNC(C(=O)OC(C)C)Cc2c[nH]c3c2cccc3)C(=O)NC(=O)NC1=O
• Canonical SMILES: O=C1NC(=O)C(=CNC(C(=O)OC(C)C)Cc2c[nH]c3c2cccc3)C(=O)N1
• InChI: InChI=1S/C19H20N4O5/c1-10(2)28-18(26)15(7-11-8-20-14-6-4-3-5-12(11)14)21-9-13-16(24)22-19(27)23-17(13)25/h3-6,8-10,15,20-21H,7H2,1-2H3,(H2,22,23,24,25,27)
• InChIKey: CKDZRCMOEXRERP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257351
• PubChem CID: 5795941

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.1042361
• LogD (pH = 7.4): 0.96379495
• Log P: 1.1063645
• Molar Refractivity: 98.983 cm^3
• Polarizability: 39.24224 Å^3
• Polar Surface Area: 129.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 7.803666
• H Acceptors: 5
• H Donor: 4

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds