(1'S,2'R,3R,3'aS)-1'-acetyl-2'-[4-(2-methylpropyl)benzoyl]-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 191002
• Molecular Formular: C32H30N2O3
• Molecular Mass: 490.5922
• Monoisotopic Mass: 490.22564283
• SMILES: [C@]12([C@H]([C@H](N3[C@H]1C=Cc1c3cccc1)C(=O)C)C(=O)c1ccc(cc1)CC(C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)[C@H]1[C@@H](C(=O)C)N2[C@H]([C@]31C(=O)Nc1c3cccc1)C=Cc1c2cccc1)C
• InChI: InChI=1S/C32H30N2O3/c1-19(2)18-21-12-14-23(15-13-21)30(36)28-29(20(3)35)34-26-11-7-4-8-22(26)16-17-27(34)32(28)24-9-5-6-10-25(24)33-31(32)37/h4-17,19,27-29H,18H2,1-3H3,(H,33,37)/t27-,28+,29+,32+/m0/s1
• InChIKey: PEUKIZKLYMKQRA-FQNXFSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'R,3R,3'aS)-1'-acetyl-2'-[4-(2-methylpropyl)benzoyl]-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'R,3R,3'aS)-1'-acetyl-2'-[4-(2-methylpropyl)benzoyl]-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164246912
• PubChem CID: 16397610

CALCULATED PROPERTIES

• Acid pKa: 9.27392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.2794847
• LogD (pH = 7.4): 6.273836
• Log P: 6.2795577
• Molar Refractivity: 147.548 cm^3
• Polarizability: 55.33293 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds