(1'S,2'S,3R,3'aR)-2'-(2H-1,3-benzodioxole-5-carbonyl)-1'-(4-methoxybenzoyl)-5'-methyl-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 199583
• Molecular Formular: C36H28N2O6
• Molecular Mass: 584.61732
• Monoisotopic Mass: 584.19473663
• SMILES: [C@@]12([C@@H]3N([C@@H]([C@H]1C(=O)c1cc4c(OCO4)cc1)C(=O)c1ccc(cc1)OC)c1c(C(=C3)C)cccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)[C@H]1N2c3ccccc3C(=C[C@@H]2[C@]2([C@@H]1C(=O)c1ccc3c(c1)OCO3)C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C36H28N2O6/c1-20-17-30-36(25-8-4-5-9-26(25)37-35(36)41)31(33(39)22-13-16-28-29(18-22)44-19-43-28)32(38(30)27-10-6-3-7-24(20)27)34(40)21-11-14-23(42-2)15-12-21/h3-18,30-32H,19H2,1-2H3,(H,37,41)/t30-,31+,32+,36-/m1/s1
• InChIKey: NZGBXMWGTAGNDK-RCFASBGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-2'-(2H-1,3-benzodioxole-5-carbonyl)-1'-(4-methoxybenzoyl)-5'-methyl-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)-2'-(2H-1,3-benzodioxole-5-carbonyl)-1'-(4-methoxybenzoyl)-5'-methyl-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164255493
• PubChem CID: 16399431

CALCULATED PROPERTIES

• Acid pKa: 9.647025
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 5.779519
• LogD (pH = 7.4): 5.7771177
• Log P: 5.77955
• Molar Refractivity: 165.5343 cm^3
• Polarizability: 62.587353 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds