(1'R,2'S,3R)-1'-(4-chlorobenzoyl)-2'-(pyridine-2-carbonyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 192531
• Molecular Formular: C32H22ClN3O3
• Molecular Mass: 531.98838
• Monoisotopic Mass: 531.13496926
• SMILES: [C@]12([C@@H]([C@@H](N3C1C=Cc1c3cccc1)C(=O)c1ccc(cc1)Cl)C(=O)c1ncccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)[C@@H]1N2c3ccccc3C=CC2[C@]2([C@@H]1C(=O)c1ccccn1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C32H22ClN3O3/c33-21-15-12-20(13-16-21)29(37)28-27(30(38)24-10-5-6-18-34-24)32(22-8-2-3-9-23(22)35-31(32)39)26-17-14-19-7-1-4-11-25(19)36(26)28/h1-18,26-28H,(H,35,39)/t26?,27-,28+,32+/m0/s1
• InChIKey: HRHXHMJILBVTSX-XSRXNZGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2'S,3R)-1'-(4-chlorobenzoyl)-2'-(pyridine-2-carbonyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one
• IUPAC Traditional name: (1'R,2'S,3R)-1'-(4-chlorobenzoyl)-2'-(pyridine-2-carbonyl)-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164248441
• PubChem CID: 16397863

CALCULATED PROPERTIES

• Acid pKa: 8.500865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.78569
• LogD (pH = 7.4): 5.7538204
• Log P: 5.7868156
• Molar Refractivity: 151.2981 cm^3
• Polarizability: 56.7396 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds