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

• ChemBase ID: 198849
• Molecular Formular: C21H24N4O5
• Molecular Mass: 412.43906
• Monoisotopic Mass: 412.17466989
• SMILES: N1(C(=O)N(C(=O)C(=CNC(C(=O)OC(C)C)Cc2c[nH]c3c2cccc3)C1=O)C)C
• Canonical SMILES: CC(OC(=O)C(Cc1c[nH]c2c1cccc2)NC=C1C(=O)N(C)C(=O)N(C1=O)C)C
• InChI: InChI=1S/C21H24N4O5/c1-12(2)30-20(28)17(9-13-10-22-16-8-6-5-7-14(13)16)23-11-15-18(26)24(3)21(29)25(4)19(15)27/h5-8,10-12,17,22-23H,9H2,1-4H3
• InChIKey: MZTPBYQORQYVLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: isopropyl 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: 164254759
• PubChem CID: 5801842

CALCULATED PROPERTIES

• Acid pKa: 16.145443
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5537167
• LogD (pH = 7.4): 1.5537167
• Log P: 1.5537167
• Molar Refractivity: 108.7764 cm^3
• Polarizability: 42.91291 Å^3
• Polar Surface Area: 111.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds