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

• ChemBase ID: 202668
• Molecular Formular: C29H23NO3
• Molecular Mass: 433.49782
• Monoisotopic Mass: 433.1677936
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2ccccc2)C(=O)C)c2c(C=C3)ccc(c2)C)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: Cc1ccc2c(c1)N1[C@@H](C(=O)C)[C@@H]([C@@]3(C1C=C2)C(=O)c1c(C3=O)cccc1)c1ccccc1
• InChI: InChI=1S/C29H23NO3/c1-17-12-13-19-14-15-24-29(27(32)21-10-6-7-11-22(21)28(29)33)25(20-8-4-3-5-9-20)26(18(2)31)30(24)23(19)16-17/h3-16,24-26H,1-2H3/t24?,25-,26-/m0/s1
• InChIKey: MPYSYTCCHLYARA-WIXBZOCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2R,2'R)-1'-acetyl-8'-methyl-2'-phenyl-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'-acetyl-8'-methyl-2'-phenyl-2',3'a-dihydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione

Database IDs

• PubChem SID: 164258578
• PubChem CID: 16400289

CALCULATED PROPERTIES

• Acid pKa: 18.376175
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.6013517
• LogD (pH = 7.4): 5.6013517
• Log P: 5.6013517
• Molar Refractivity: 129.4401 cm^3
• Polarizability: 48.666992 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds