5'-benzyl 3'-methyl 6'-amino-2'-(2-methoxy-2-oxoethyl)-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate

• ChemBase ID: 192334
• Molecular Formular: C25H22N2O8
• Molecular Mass: 478.45078
• Monoisotopic Mass: 478.13761567
• SMILES: C12(C(=C(OC(=C1C(=O)OC)CC(=O)OC)N)C(=O)OCc1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COC(=O)C1=C(CC(=O)OC)OC(=C(C21C(=O)Nc1c2cccc1)C(=O)OCc1ccccc1)N
• InChI: InChI=1S/C25H22N2O8/c1-32-18(28)12-17-19(22(29)33-2)25(15-10-6-7-11-16(15)27-24(25)31)20(21(26)35-17)23(30)34-13-14-8-4-3-5-9-14/h3-11H,12-13,26H2,1-2H3,(H,27,31)
• InChIKey: YAMKVBLBJAAXFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5'-benzyl 3'-methyl 6'-amino-2'-(2-methoxy-2-oxoethyl)-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
• IUPAC Traditional name: 5'-benzyl 3'-methyl 6'-amino-2'-(2-methoxy-2-oxoethyl)-2-oxo-1H-spiro[indole-3,4'-pyran]-3',5'-dicarboxylate

Database IDs

• PubChem SID: 164248244
• PubChem CID: 4309129

CALCULATED PROPERTIES

• Acid pKa: 12.773256
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9418703
• LogD (pH = 7.4): 1.9428363
• Log P: 1.9428504
• Molar Refractivity: 134.1047 cm^3
• Polarizability: 47.32765 Å^3
• Polar Surface Area: 143.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds