(1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(3-methoxybenzoyl)-7'-methyl-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 202294
• Molecular Formular: C35H28N2O4
• Molecular Mass: 540.60782
• Monoisotopic Mass: 540.20490739
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3ccc(c1)C)C(=O)c1ccccc1)C(=O)c1cc(OC)ccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cccc(c1)C(=O)[C@@H]1[C@@H](C(=O)c2ccccc2)N2[C@@H]([C@]31C(=O)Nc1c3cccc1)C=Cc1c2ccc(c1)C
• InChI: InChI=1S/C35H28N2O4/c1-21-15-17-28-23(19-21)16-18-29-35(26-13-6-7-14-27(26)36-34(35)40)30(32(38)24-11-8-12-25(20-24)41-2)31(37(28)29)33(39)22-9-4-3-5-10-22/h3-20,29-31H,1-2H3,(H,36,40)/t29-,30+,31+,35-/m1/s1
• InChIKey: VNOIVEWDDWVQHM-ZXFZPVEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(3-methoxybenzoyl)-7'-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'-(3-methoxybenzoyl)-7'-methyl-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164258204
• PubChem CID: 16400073

CALCULATED PROPERTIES

• Acid pKa: 9.467687
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.370297
• LogD (pH = 7.4): 6.3666725
• Log P: 6.370343
• Molar Refractivity: 160.5266 cm^3
• Polarizability: 60.053783 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