(1'R,2R,2'R)-1'-benzoyl-2'-(4-methoxyphenyl)-8'-methyl-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione

• ChemBase ID: 202362
• Molecular Formular: C35H27NO4
• Molecular Mass: 525.59318
• Monoisotopic Mass: 525.19400835
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2ccc(cc2)OC)C(=O)c2ccccc2)c2c(C=C3)ccc(c2)C)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: COc1ccc(cc1)[C@H]1[C@H](C(=O)c2ccccc2)N2C([C@@]31C(=O)c1c(C3=O)cccc1)C=Cc1c2cc(C)cc1
• InChI: InChI=1S/C35H27NO4/c1-21-12-13-22-16-19-29-35(33(38)26-10-6-7-11-27(26)34(35)39)30(23-14-17-25(40-2)18-15-23)31(36(29)28(22)20-21)32(37)24-8-4-3-5-9-24/h3-20,29-31H,1-2H3/t29?,30-,31+/m0/s1
• InChIKey: HMQBUXDCTMCLFJ-CJZYSFCQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2R,2'R)-1'-benzoyl-2'-(4-methoxyphenyl)-8'-methyl-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione
• IUPAC Traditional name: (1'R,2R,2'R)-1'-benzoyl-2'-(4-methoxyphenyl)-8'-methyl-2',3'a-dihydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione

Database IDs

• PubChem SID: 164258272
• PubChem CID: 16400115

CALCULATED PROPERTIES

• Acid pKa: 14.519709
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.868294
• LogD (pH = 7.4): 6.868294
• Log P: 6.868294
• Molar Refractivity: 156.1693 cm^3
• Polarizability: 58.918716 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds