(1'R,2R,2'R)-1'-acetyl-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: 202983
• Molecular Formular: C30H23NO5
• Molecular Mass: 477.50732
• Monoisotopic Mass: 477.15762284
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2ccccc2)C(=O)C)c2c(OC(=O)C)cccc2C=C3)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: CC(=O)Oc1cccc2c1N1[C@@H](C(=O)C)[C@@H]([C@@]3(C1C=C2)C(=O)c1c(C3=O)cccc1)c1ccccc1
• InChI: InChI=1S/C30H23NO5/c1-17(32)26-25(19-9-4-3-5-10-19)30(28(34)21-12-6-7-13-22(21)29(30)35)24-16-15-20-11-8-14-23(36-18(2)33)27(20)31(24)26/h3-16,24-26H,1-2H3/t24?,25-,26-/m0/s1
• InChIKey: WIWMACOIHUNZNJ-WIXBZOCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2R,2'R)-1'-acetyl-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'-acetyl-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: 164258893
• PubChem CID: 16400469

CALCULATED PROPERTIES

• Acid pKa: 18.50125
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6951914
• LogD (pH = 7.4): 4.6951914
• Log P: 4.6951914
• Molar Refractivity: 135.5313 cm^3
• Polarizability: 51.31848 Å^3
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds