(1'S,2'S,3R,3'aR)-1'-benzoyl-5'-methyl-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: 200890
• Molecular Formular: C38H34N2O3
• Molecular Mass: 566.68816
• Monoisotopic Mass: 566.25694296
• SMILES: [C@@]12([C@@H]3N([C@@H]([C@H]1C(=O)c1ccc(cc1)CC(C)C)C(=O)c1ccccc1)c1c(C(=C3)C)cccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)[C@@H]1[C@@H](C(=O)c2ccccc2)N2[C@@H]([C@]31C(=O)Nc1c3cccc1)C=C(c1c2cccc1)C)C
• InChI: InChI=1S/C38H34N2O3/c1-23(2)21-25-17-19-27(20-18-25)35(41)33-34(36(42)26-11-5-4-6-12-26)40-31-16-10-7-13-28(31)24(3)22-32(40)38(33)29-14-8-9-15-30(29)39-37(38)43/h4-20,22-23,32-34H,21H2,1-3H3,(H,39,43)/t32-,33+,34+,38-/m1/s1
• InChIKey: QYLVZMIETVLXEO-QVJCSHTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-1'-benzoyl-5'-methyl-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'S,3R,3'aR)-1'-benzoyl-5'-methyl-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: 164256800
• PubChem CID: 16399737

CALCULATED PROPERTIES

• Acid pKa: 9.730346
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 8.00354
• LogD (pH = 7.4): 8.001556
• Log P: 8.003566
• Molar Refractivity: 172.096 cm^3
• Polarizability: 64.927734 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds