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

• ChemBase ID: 192410
• Molecular Formular: C20H22N2O7
• Molecular Mass: 402.39788
• Monoisotopic Mass: 402.14270105
• SMILES: C12(C(=C(OC(=C1C(=O)OCCOC)C)N)C(=O)OCC)C(=O)Nc1c2cccc1
• Canonical SMILES: COCCOC(=O)C1=C(C)OC(=C(C21C(=O)Nc1c2cccc1)C(=O)OCC)N
• InChI: InChI=1S/C20H22N2O7/c1-4-27-18(24)15-16(21)29-11(2)14(17(23)28-10-9-26-3)20(15)12-7-5-6-8-13(12)22-19(20)25/h5-8H,4,9-10,21H2,1-3H3,(H,22,25)
• InChIKey: PBNUBEIHHNXYJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248320
• PubChem CID: 3239646

CALCULATED PROPERTIES

• Acid pKa: 12.773273
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0230993
• LogD (pH = 7.4): 1.0241128
• Log P: 1.0241275
• Molar Refractivity: 114.4797 cm^3
• Polarizability: 39.521152 Å^3
• Polar Surface Area: 126.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds