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

• ChemBase ID: 181914
• Molecular Formular: C21H14N2O6
• Molecular Mass: 390.34566
• Monoisotopic Mass: 390.08518618
• SMILES: c12[C@]3(C(=C(Oc1c1c(oc2=O)cccc1)N)C(=O)OC)C(=O)Nc1c3cccc1
• Canonical SMILES: COC(=O)C1=C(N)Oc2c([C@]31C(=O)Nc1c3cccc1)c(=O)oc1c2cccc1
• InChI: InChI=1S/C21H14N2O6/c1-27-18(24)15-17(22)29-16-10-6-2-5-9-13(10)28-19(25)14(16)21(15)11-7-3-4-8-12(11)23-20(21)26/h2-9H,22H2,1H3,(H,23,26)/t21-/m1/s1
• InChIKey: WNOYEHQRWHSKSV-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237824
• PubChem CID: 7034471

CALCULATED PROPERTIES

• Acid pKa: 12.772724
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3494673
• LogD (pH = 7.4): 1.3499976
• Log P: 1.3500062
• Molar Refractivity: 112.2712 cm^3
• Polarizability: 38.4838 Å^3
• Polar Surface Area: 116.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds