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

• ChemBase ID: 192221
• Molecular Formular: C23H26N2O8
• Molecular Mass: 458.46114
• Monoisotopic Mass: 458.1689158
• SMILES: C12(C(=C(OC(=C1C(=O)OCC)CC(=O)OCC)N)C(=O)OC(C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)C1=C(CC(=O)OCC)OC(=C(C21C(=O)Nc1c2cccc1)C(=O)OC(C)C)N
• InChI: InChI=1S/C23H26N2O8/c1-5-30-16(26)11-15-17(20(27)31-6-2)23(13-9-7-8-10-14(13)25-22(23)29)18(19(24)33-15)21(28)32-12(3)4/h7-10,12H,5-6,11,24H2,1-4H3,(H,25,29)
• InChIKey: UICKFOSHJDTVKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248131
• PubChem CID: 3471646

CALCULATED PROPERTIES

• Acid pKa: 12.773256
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7043952
• LogD (pH = 7.4): 1.705362
• Log P: 1.7053761
• Molar Refractivity: 128.1567 cm^3
• Polarizability: 45.13369 Å^3
• Polar Surface Area: 143.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds