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

• ChemBase ID: 213052
• Molecular Formular: C39H36N2O4
• Molecular Mass: 596.71414
• Monoisotopic Mass: 596.26750764
• SMILES: [C@@]12([C@@H]3N([C@@H]([C@H]1C(=O)c1ccc(cc1)CC(C)C)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)CC(C)C)C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C39H36N2O4/c1-23(2)21-25-13-15-26(16-14-25)36(42)34-35(37(43)27-17-19-28(45-4)20-18-27)41-32-12-8-5-9-29(32)24(3)22-33(41)39(34)30-10-6-7-11-31(30)40-38(39)44/h5-20,22-23,33-35H,21H2,1-4H3,(H,40,44)/t33-,34+,35+,39-/m1/s1
• InChIKey: ZIZNZQBMJVLHGJ-ITMBJVNVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268962
• PubChem CID: 16404823

CALCULATED PROPERTIES

• Acid pKa: 9.765591
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 7.845871
• LogD (pH = 7.4): 7.844042
• Log P: 7.8458943
• Molar Refractivity: 178.5592 cm^3
• Polarizability: 67.42787 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds