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

• ChemBase ID: 202433
• Molecular Formular: C36H30N2O4
• Molecular Mass: 554.6344
• Monoisotopic Mass: 554.22055745
• SMILES: [C@@]12([C@@H]3N([C@@H]([C@H]1C(=O)c1ccccc1)C(=O)c1cc(OC)ccc1)c1c(C(=C3)C)cc(cc1)C)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cccc(c1)C(=O)[C@H]1N2c3ccc(cc3C(=C[C@@H]2[C@]2([C@@H]1C(=O)c1ccccc1)C(=O)Nc1c2cccc1)C)C
• InChI: InChI=1S/C36H30N2O4/c1-21-16-17-29-26(18-21)22(2)19-30-36(27-14-7-8-15-28(27)37-35(36)41)31(33(39)23-10-5-4-6-11-23)32(38(29)30)34(40)24-12-9-13-25(20-24)42-3/h4-20,30-32H,1-3H3,(H,37,41)/t30-,31+,32+,36-/m1/s1
• InChIKey: OHFUJNZLLGQHOQ-RCFASBGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-2'-benzoyl-1'-(3-methoxybenzoyl)-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)-2'-benzoyl-1'-(3-methoxybenzoyl)-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: 164258343
• PubChem CID: 16400153

CALCULATED PROPERTIES

• Acid pKa: 9.580238
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.669702
• LogD (pH = 7.4): 6.6669025
• Log P: 6.669738
• Molar Refractivity: 164.8086 cm^3
• Polarizability: 61.89667 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds