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

• ChemBase ID: 203731
• Molecular Formular: C35H28N2O4
• Molecular Mass: 540.60782
• Monoisotopic Mass: 540.20490739
• SMILES: [C@@]12([C@@H]3N([C@@H]([C@H]1C(=O)c1ccccc1)C(=O)c1cc(OC)ccc1)c1c(C(=C3)C)cccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cccc(c1)C(=O)[C@H]1N2c3ccccc3C(=C[C@@H]2[C@]2([C@@H]1C(=O)c1ccccc1)C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C35H28N2O4/c1-21-19-29-35(26-16-7-8-17-27(26)36-34(35)40)30(32(38)22-11-4-3-5-12-22)31(37(29)28-18-9-6-15-25(21)28)33(39)23-13-10-14-24(20-23)41-2/h3-20,29-31H,1-2H3,(H,36,40)/t29-,30+,31+,35-/m1/s1
• InChIKey: OKPIVTUVQFMGOR-ZXFZPVEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259641
• PubChem CID: 16400895

CALCULATED PROPERTIES

• Acid pKa: 9.580218
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.1562805
• LogD (pH = 7.4): 6.153481
• Log P: 6.1563168
• Molar Refractivity: 159.7674 cm^3
• Polarizability: 60.13199 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