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

• ChemBase ID: 192679
• Molecular Formular: C19H18N2O8
• Molecular Mass: 402.35482
• Monoisotopic Mass: 402.10631555
• SMILES: C12(C(=C(OC(=C1C(=O)OC)CC(=O)OC)N)C(=O)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COC(=O)CC1=C(C(=O)OC)C2(C(=C(O1)N)C(=O)OC)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C19H18N2O8/c1-26-12(22)8-11-13(16(23)27-2)19(14(15(20)29-11)17(24)28-3)9-6-4-5-7-10(9)21-18(19)25/h4-7H,8,20H2,1-3H3,(H,21,25)
• InChIKey: XESSCYYEYBSBQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248589
• PubChem CID: 5193979

CALCULATED PROPERTIES

• Acid pKa: 12.773256
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.2173915
• LogD (pH = 7.4): 0.21836306
• Log P: 0.21837723
• Molar Refractivity: 109.4921 cm^3
• Polarizability: 37.832764 Å^3
• Polar Surface Area: 143.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds