(1'S,2'S,3R,3'aR)-1'-acetyl-2'-(2H-1,3-benzodioxole-5-carbonyl)-5',7'-dimethyl-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 198952
• Molecular Formular: C31H26N2O5
• Molecular Mass: 506.54854
• Monoisotopic Mass: 506.18417194
• SMILES: [C@@]12([C@@H]3N(c4c(C(=C3)C)cc(cc4)C)[C@@H]([C@H]1C(=O)c1cc3c(OCO3)cc1)C(=O)C)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1ccc2c(c1)C(=C[C@H]1N2[C@H](C(=O)C)[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C31H26N2O5/c1-16-8-10-23-20(12-16)17(2)13-26-31(21-6-4-5-7-22(21)32-30(31)36)27(28(18(3)34)33(23)26)29(35)19-9-11-24-25(14-19)38-15-37-24/h4-14,26-28H,15H2,1-3H3,(H,32,36)/t26-,27+,28-,31-/m1/s1
• InChIKey: AUYJNRMFCZKGOK-KWYVSSJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-1'-acetyl-2'-(2H-1,3-benzodioxole-5-carbonyl)-5',7'-dimethyl-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)-1'-acetyl-2'-(2H-1,3-benzodioxole-5-carbonyl)-5',7'-dimethyl-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164254862
• PubChem CID: 16399298

CALCULATED PROPERTIES

• Acid pKa: 9.151974
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.0259333
• LogD (pH = 7.4): 5.01847
• Log P: 5.026029
• Molar Refractivity: 143.8463 cm^3
• Polarizability: 54.103817 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds