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

• ChemBase ID: 191766
• Molecular Formular: C19H20N2O7
• Molecular Mass: 388.3713
• Monoisotopic Mass: 388.12705099
• SMILES: C12(C(=C(OC(=C1C(=O)OCCOC)C)N)C(=O)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COCCOC(=O)C1=C(C)OC(=C(C21C(=O)Nc1c2cccc1)C(=O)OC)N
• InChI: InChI=1S/C19H20N2O7/c1-10-13(17(23)27-9-8-25-2)19(14(15(20)28-10)16(22)26-3)11-6-4-5-7-12(11)21-18(19)24/h4-7H,8-9,20H2,1-3H3,(H,21,24)
• InChIKey: VRJRKTVNSJMXRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247676
• PubChem CID: 3238998

CALCULATED PROPERTIES

• Acid pKa: 12.773273
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6662889
• LogD (pH = 7.4): 0.6673048
• Log P: 0.6673196
• Molar Refractivity: 109.7311 cm^3
• Polarizability: 37.693855 Å^3
• Polar Surface Area: 126.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds