(1'S,2'S,3R,3'aR)-1',2'-bis(4-methoxybenzoyl)-5'-methyl-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 202097
• Molecular Formular: C36H30N2O5
• Molecular Mass: 570.6338
• Monoisotopic Mass: 570.21547207
• SMILES: [C@@]12([C@@H]3N([C@@H]([C@H]1C(=O)c1ccc(cc1)OC)C(=O)c1ccc(cc1)OC)c1c(C(=C3)C)cccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)[C@H]1N2c3ccccc3C(=C[C@@H]2[C@]2([C@@H]1C(=O)c1ccc(cc1)OC)C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C36H30N2O5/c1-21-20-30-36(27-9-5-6-10-28(27)37-35(36)41)31(33(39)22-12-16-24(42-2)17-13-22)32(38(30)29-11-7-4-8-26(21)29)34(40)23-14-18-25(43-3)19-15-23/h4-20,30-32H,1-3H3,(H,37,41)/t30-,31+,32+,36-/m1/s1
• InChIKey: ATZUGKXQINDWCH-RCFASBGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-1',2'-bis(4-methoxybenzoyl)-5'-methyl-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one
• IUPAC Traditional name: (1'S,2'S,3R,3'aR)-1',2'-bis(4-methoxybenzoyl)-5'-methyl-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164258007
• PubChem CID: 16399992

CALCULATED PROPERTIES

• Acid pKa: 9.823928
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.998625
• LogD (pH = 7.4): 5.997025
• Log P: 5.9986453
• Molar Refractivity: 166.2306 cm^3
• Polarizability: 62.641277 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds