(1'S,2'S,3R,3'aR)-1'-benzoyl-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: 199284
• Molecular Formular: C36H28N2O5
• Molecular Mass: 568.61792
• Monoisotopic Mass: 568.19982201
• SMILES: [C@@]12([C@@H]3N([C@@H]([C@H]1C(=O)c1cc4c(OCO4)cc1)C(=O)c1ccccc1)c1c(C(=C3)C)cc(cc1)C)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1ccc2c(c1)C(=C[C@H]1N2[C@H](C(=O)c2ccccc2)[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C36H28N2O5/c1-20-12-14-27-24(16-20)21(2)17-30-36(25-10-6-7-11-26(25)37-35(36)41)31(32(38(27)30)34(40)22-8-4-3-5-9-22)33(39)23-13-15-28-29(18-23)43-19-42-28/h3-18,30-32H,19H2,1-2H3,(H,37,41)/t30-,31+,32+,36-/m1/s1
• InChIKey: XCICHDJMQPMFRE-RCFASBGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-1'-benzoyl-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'-benzoyl-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: 164255194
• PubChem CID: 16399372

CALCULATED PROPERTIES

• Acid pKa: 9.611848
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.450609
• LogD (pH = 7.4): 6.4480057
• Log P: 6.4506426
• Molar Refractivity: 164.1123 cm^3
• Polarizability: 61.832516 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds