(1'R,2'S,3R)-2'-benzoyl-2-oxo-N-phenyl-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-carboxamide

• ChemBase ID: 192247
• Molecular Formular: C33H25N3O3
• Molecular Mass: 511.5699
• Monoisotopic Mass: 511.18959168
• SMILES: [C@]12([C@@H]([C@@H](N3C1C=Cc1c3cccc1)C(=O)Nc1ccccc1)C(=O)c1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C([C@@H]1N2c3ccccc3C=CC2[C@]2([C@@H]1C(=O)c1ccccc1)C(=O)Nc1c2cccc1)Nc1ccccc1
• InChI: InChI=1S/C33H25N3O3/c37-30(22-12-3-1-4-13-22)28-29(31(38)34-23-14-5-2-6-15-23)36-26-18-10-7-11-21(26)19-20-27(36)33(28)24-16-8-9-17-25(24)35-32(33)39/h1-20,27-29H,(H,34,38)(H,35,39)/t27?,28-,29+,33+/m0/s1
• InChIKey: VPSLASCOTOGLRD-GUKASPLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2'S,3R)-2'-benzoyl-2-oxo-N-phenyl-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-carboxamide
• IUPAC Traditional name: (1'R,2'S,3R)-2'-benzoyl-2-oxo-N-phenyl-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-carboxamide

Database IDs

• PubChem SID: 164248157
• PubChem CID: 16397813

CALCULATED PROPERTIES

• Acid pKa: 9.00466
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.6945214
• LogD (pH = 7.4): 5.684081
• Log P: 5.694656
• Molar Refractivity: 153.4824 cm^3
• Polarizability: 56.921497 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds