ethyl (3aS,9aS,9bR)-2-(2-methoxyphenyl)-4-(4-nitrobenzoyl)-1,3-dioxo-1H,2H,3H,3aH,4H,9aH,9bH-pyrrolo[3,4-a]indolizine-8-carboxylate

• ChemBase ID: 201146
• Molecular Formular: C27H23N3O8
• Molecular Mass: 517.48682
• Monoisotopic Mass: 517.14851471
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)C(N1[C@H]2C=C(C=C1)C(=O)OCC)C(=O)c1ccc([N+](=O)[O-])cc1)c1c(OC)cccc1
• Canonical SMILES: CCOC(=O)C1=C[C@@H]2N(C=C1)C([C@@H]1[C@H]2C(=O)N(C1=O)c1ccccc1OC)C(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C27H23N3O8/c1-3-38-27(34)16-12-13-28-19(14-16)21-22(23(28)24(31)15-8-10-17(11-9-15)30(35)36)26(33)29(25(21)32)18-6-4-5-7-20(18)37-2/h4-14,19,21-23H,3H2,1-2H3/t19-,21-,22-,23?/m0/s1
• InChIKey: VWLJFKIZDRKISN-CLONRYIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (3aS,9aS,9bR)-2-(2-methoxyphenyl)-4-(4-nitrobenzoyl)-1,3-dioxo-1H,2H,3H,3aH,4H,9aH,9bH-pyrrolo[3,4-a]indolizine-8-carboxylate
• IUPAC Traditional name: ethyl (3aS,9aS,9bR)-2-(2-methoxyphenyl)-4-(4-nitrobenzoyl)-1,3-dioxo-3aH,4H,9aH,9bH-pyrrolo[3,4-a]indolizine-8-carboxylate

Database IDs

• PubChem SID: 164257056
• PubChem CID: 16399790

CALCULATED PROPERTIES

• Acid pKa: 11.637586
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.7124298
• LogD (pH = 7.4): 2.7530272
• Log P: 2.7535956
• Molar Refractivity: 134.9393 cm^3
• Polarizability: 50.745678 Å^3
• Polar Surface Area: 139.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds