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

• ChemBase ID: 192101
• Molecular Formular: C20H20N2O8
• Molecular Mass: 416.3814
• Monoisotopic Mass: 416.12196561
• SMILES: C12(C(=C(OC(=C1C(=O)OC)CC(=O)OC)N)C(=O)OCC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)C1=C(N)OC(=C(C21C(=O)Nc1c2cccc1)C(=O)OC)CC(=O)OC
• InChI: InChI=1S/C20H20N2O8/c1-4-29-18(25)15-16(21)30-12(9-13(23)27-2)14(17(24)28-3)20(15)10-7-5-6-8-11(10)22-19(20)26/h5-8H,4,9,21H2,1-3H3,(H,22,26)
• InChIKey: SQSWYEVKAQOAIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248011
• PubChem CID: 4361720

CALCULATED PROPERTIES

• Acid pKa: 12.773256
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5742018
• LogD (pH = 7.4): 0.57517105
• Log P: 0.5751852
• Molar Refractivity: 114.2407 cm^3
• Polarizability: 39.655594 Å^3
• Polar Surface Area: 143.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds