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

• ChemBase ID: 191950
• Molecular Formular: C20H20N2O6
• Molecular Mass: 384.3826
• Monoisotopic Mass: 384.13213637
• SMILES: C12(C(=C(OC(=C1C(=O)OC)C)N)C(=O)OC)C(=O)N(c1c2cccc1)CC=C
• Canonical SMILES: C=CCN1c2ccccc2C2(C1=O)C(=C(C)OC(=C2C(=O)OC)N)C(=O)OC
• InChI: InChI=1S/C20H20N2O6/c1-5-10-22-13-9-7-6-8-12(13)20(19(22)25)14(17(23)26-3)11(2)28-16(21)15(20)18(24)27-4/h5-9H,1,10,21H2,2-4H3
• InChIKey: HFBPDUZHHJOZNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247860
• PubChem CID: 3644235

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3085805
• LogD (pH = 7.4): 1.309598
• Log P: 1.309611
• Molar Refractivity: 110.9662 cm^3
• Polarizability: 38.539764 Å^3
• Polar Surface Area: 108.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds