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

• ChemBase ID: 192142
• Molecular Formular: C21H22N2O8
• Molecular Mass: 430.40798
• Monoisotopic Mass: 430.13761567
• SMILES: C12(C(=C(OC(=C1C(=O)OCC)CC(=O)OCC)N)C(=O)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)C1=C(CC(=O)OCC)OC(=C(C21C(=O)Nc1c2cccc1)C(=O)OC)N
• InChI: InChI=1S/C21H22N2O8/c1-4-29-14(24)10-13-15(19(26)30-5-2)21(16(17(22)31-13)18(25)28-3)11-8-6-7-9-12(11)23-20(21)27/h6-9H,4-5,10,22H2,1-3H3,(H,23,27)
• InChIKey: CPEUDRWVNFKHGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248052
• PubChem CID: 3692658

CALCULATED PROPERTIES

• Acid pKa: 12.773256
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.93100744
• LogD (pH = 7.4): 0.93197894
• Log P: 0.9319931
• Molar Refractivity: 118.9893 cm^3
• Polarizability: 41.48014 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