ethyl (3S)-2'-amino-2,5'-dioxo-1,2-dihydro-5'H-spiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate

• ChemBase ID: 185262
• Molecular Formular: C22H16N2O6
• Molecular Mass: 404.37224
• Monoisotopic Mass: 404.10083624
• SMILES: c12[C@]3(C(=C(Oc1c1c(oc2=O)cccc1)N)C(=O)OCC)C(=O)Nc1c3cccc1
• Canonical SMILES: CCOC(=O)C1=C(N)Oc2c([C@]31C(=O)Nc1c3cccc1)c(=O)oc1c2cccc1
• InChI: InChI=1S/C22H16N2O6/c1-2-28-19(25)16-18(23)30-17-11-7-3-6-10-14(11)29-20(26)15(17)22(16)12-8-4-5-9-13(12)24-21(22)27/h3-10H,2,23H2,1H3,(H,24,27)/t22-/m1/s1
• InChIKey: SEHYZBRPWQNYQW-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (3S)-2'-amino-2,5'-dioxo-1,2-dihydro-5'H-spiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate
• IUPAC Traditional name: ethyl (3S)-2'-amino-2,5'-dioxo-1H-spiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate

Database IDs

• PubChem SID: 164241172
• PubChem CID: 7076887

CALCULATED PROPERTIES

• Acid pKa: 12.772724
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7062765
• LogD (pH = 7.4): 1.7068056
• Log P: 1.7068142
• Molar Refractivity: 117.0198 cm^3
• Polarizability: 40.31593 Å^3
• Polar Surface Area: 116.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds