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

• ChemBase ID: 192656
• Molecular Formular: C27H26N2O8
• Molecular Mass: 506.50394
• Monoisotopic Mass: 506.1689158
• SMILES: C12(C(=C(OC(=C1C(=O)OCC)CC(=O)OCC)N)C(=O)OCc1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)C1=C(CC(=O)OCC)OC(=C(C21C(=O)Nc1c2cccc1)C(=O)OCc1ccccc1)N
• InChI: InChI=1S/C27H26N2O8/c1-3-34-20(30)14-19-21(24(31)35-4-2)27(17-12-8-9-13-18(17)29-26(27)33)22(23(28)37-19)25(32)36-15-16-10-6-5-7-11-16/h5-13H,3-4,14-15,28H2,1-2H3,(H,29,33)
• InChIKey: QFPDVUSXTMCLDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248566
• PubChem CID: 3775388

CALCULATED PROPERTIES

• Acid pKa: 12.773256
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6554863
• LogD (pH = 7.4): 2.6564522
• Log P: 2.6564662
• Molar Refractivity: 143.6019 cm^3
• Polarizability: 50.990734 Å^3
• Polar Surface Area: 143.25 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds