(1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(4-methoxybenzoyl)-8'-methyl-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 202822
• Molecular Formular: C35H28N2O4
• Molecular Mass: 540.60782
• Monoisotopic Mass: 540.20490739
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3cc(cc1)C)C(=O)c1ccccc1)C(=O)c1ccc(cc1)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)[C@@H]1[C@@H](C(=O)c2ccccc2)N2[C@@H]([C@]31C(=O)Nc1c3cccc1)C=Cc1c2cc(C)cc1
• InChI: InChI=1S/C35H28N2O4/c1-21-12-13-22-16-19-29-35(26-10-6-7-11-27(26)36-34(35)40)30(32(38)24-14-17-25(41-2)18-15-24)31(37(29)28(22)20-21)33(39)23-8-4-3-5-9-23/h3-20,29-31H,1-2H3,(H,36,40)/t29-,30+,31+,35-/m1/s1
• InChIKey: NEJTVQGORAPFOP-ZXFZPVEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(4-methoxybenzoyl)-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'-(4-methoxybenzoyl)-8'-methyl-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164258732
• PubChem CID: 16400377

CALCULATED PROPERTIES

• Acid pKa: 9.791852
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.3703213
• LogD (pH = 7.4): 6.3685994
• Log P: 6.370343
• Molar Refractivity: 160.5266 cm^3
• Polarizability: 60.05365 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds