(1'R,2R,2'R)-1'-benzoyl-1,3-dioxo-2'-phenyl-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-9'-yl acetate

• ChemBase ID: 202327
• Molecular Formular: C35H25NO5
• Molecular Mass: 539.5767
• Monoisotopic Mass: 539.17327291
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2ccccc2)C(=O)c2ccccc2)c2c(OC(=O)C)cccc2C=C3)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: CC(=O)Oc1cccc2c1N1[C@@H](C(=O)c3ccccc3)[C@@H]([C@@]3(C1C=C2)C(=O)c1c(C3=O)cccc1)c1ccccc1
• InChI: InChI=1S/C35H25NO5/c1-21(37)41-27-18-10-15-23-19-20-28-35(33(39)25-16-8-9-17-26(25)34(35)40)29(22-11-4-2-5-12-22)31(36(28)30(23)27)32(38)24-13-6-3-7-14-24/h2-20,28-29,31H,1H3/t28?,29-,31+/m0/s1
• InChIKey: YXUDLUCABYSHGV-CBOMQKSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2R,2'R)-1'-benzoyl-1,3-dioxo-2'-phenyl-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-9'-yl acetate
• IUPAC Traditional name: (1'R,2R,2'R)-1'-benzoyl-1,3-dioxo-2'-phenyl-2',3'a-dihydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-9'-yl acetate

Database IDs

• PubChem SID: 164258237
• PubChem CID: 16400094

CALCULATED PROPERTIES

• Acid pKa: 14.299975
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.119805
• LogD (pH = 7.4): 6.119805
• Log P: 6.119805
• Molar Refractivity: 155.7973 cm^3
• Polarizability: 59.052357 Å^3
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds