(1'S,2'S,3R,3'aR)-1'-benzoyl-5',7'-dimethyl-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: 199097
• Molecular Formular: C39H36N2O3
• Molecular Mass: 580.71474
• Monoisotopic Mass: 580.27259302
• SMILES: [C@@]12([C@@H]3N([C@@H]([C@H]1C(=O)c1ccc(cc1)CC(C)C)C(=O)c1ccccc1)c1c(C(=C3)C)cc(cc1)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)[C@@H]1[C@@H](C(=O)c2ccccc2)N2[C@@H]([C@]31C(=O)Nc1c3cccc1)C=C(c1c2ccc(c1)C)C)C
• InChI: InChI=1S/C39H36N2O3/c1-23(2)20-26-15-17-28(18-16-26)36(42)34-35(37(43)27-10-6-5-7-11-27)41-32-19-14-24(3)21-29(32)25(4)22-33(41)39(34)30-12-8-9-13-31(30)40-38(39)44/h5-19,21-23,33-35H,20H2,1-4H3,(H,40,44)/t33-,34+,35+,39-/m1/s1
• InChIKey: YVZIQDUSNTVFNS-ITMBJVNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-1'-benzoyl-5',7'-dimethyl-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'-benzoyl-5',7'-dimethyl-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: 164255007
• PubChem CID: 16399328

CALCULATED PROPERTIES

• Acid pKa: 9.730365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 8.516962
• LogD (pH = 7.4): 8.514978
• Log P: 8.516987
• Molar Refractivity: 177.1372 cm^3
• Polarizability: 66.69298 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds