(1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)-8'-methyl-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 202575
• Molecular Formular: C36H30N2O5
• Molecular Mass: 570.6338
• Monoisotopic Mass: 570.21547207
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3cc(cc1)C)C(=O)c1ccccc1)C(=O)c1c(ccc(c1)OC)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)[C@@H]1[C@@H](C(=O)c2ccccc2)N2[C@@H]([C@]31C(=O)Nc1c3cccc1)C=Cc1c2cc(C)cc1)OC
• InChI: InChI=1S/C36H30N2O5/c1-21-13-14-22-15-18-30-36(26-11-7-8-12-27(26)37-35(36)41)31(34(40)25-20-24(42-2)16-17-29(25)43-3)32(38(30)28(22)19-21)33(39)23-9-5-4-6-10-23/h4-20,30-32H,1-3H3,(H,37,41)/t30-,31+,32+,36-/m1/s1
• InChIKey: YLDWVPQYZWPESK-RCFASBGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)-8'-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'-benzoyl-2'-(2,5-dimethoxybenzoyl)-8'-methyl-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164258485
• PubChem CID: 16400234

CALCULATED PROPERTIES

• Acid pKa: 8.979604
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.212529
• LogD (pH = 7.4): 6.2014775
• Log P: 6.212672
• Molar Refractivity: 166.9898 cm^3
• Polarizability: 62.566753 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