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

• ChemBase ID: 192204
• Molecular Formular: C21H22N2O8
• Molecular Mass: 430.40798
• Monoisotopic Mass: 430.13761567
• SMILES: C12(C(=O)N(c3c2cccc3)CC(=O)OCC)C(=C(OC(=C1C(=O)OC)C)N)C(=O)OC
• Canonical SMILES: CCOC(=O)CN1c2ccccc2C2(C1=O)C(=C(C)OC(=C2C(=O)OC)N)C(=O)OC
• InChI: InChI=1S/C21H22N2O8/c1-5-30-14(24)10-23-13-9-7-6-8-12(13)21(20(23)27)15(18(25)28-3)11(2)31-17(22)16(21)19(26)29-4/h6-9H,5,10,22H2,1-4H3
• InChIKey: LISFLLKRORPXDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248114
• PubChem CID: 3755341

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.55801606
• LogD (pH = 7.4): 0.55903345
• Log P: 0.55904645
• Molar Refractivity: 117.4058 cm^3
• Polarizability: 41.47883 Å^3
• Polar Surface Area: 134.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds