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

• ChemBase ID: 182853
• Molecular Formular: C20H20N2O6
• Molecular Mass: 384.3826
• Monoisotopic Mass: 384.13213637
• SMILES: [C@@]12(C(=C(OC(=C1C(=O)OCC=C)C)N)C(=O)OCC)C(=O)Nc1c2cccc1
• Canonical SMILES: C=CCOC(=O)C1=C(C)OC(=C([C@]21C(=O)Nc1c2cccc1)C(=O)OCC)N
• InChI: InChI=1S/C20H20N2O6/c1-4-10-27-17(23)14-11(3)28-16(21)15(18(24)26-5-2)20(14)12-8-6-7-9-13(12)22-19(20)25/h4,6-9H,1,5,10,21H2,2-3H3,(H,22,25)/t20-/m0/s1
• InChIKey: WPGLXRJQJLEELR-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238763
• PubChem CID: 2059459

CALCULATED PROPERTIES

• Acid pKa: 12.773273
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8013247
• LogD (pH = 7.4): 1.8023381
• Log P: 1.8023529
• Molar Refractivity: 112.5989 cm^3
• Polarizability: 38.54084 Å^3
• Polar Surface Area: 116.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds