(1'S,2'S,3R,3'aR)-1'-benzoyl-7'-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: 199112
• Molecular Formular: C38H34N2O3
• Molecular Mass: 566.68816
• Monoisotopic Mass: 566.25694296
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3ccc(c1)C)C(=O)c1ccccc1)C(=O)c1ccc(cc1)CC(C)C)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=Cc1c2ccc(c1)C)C
• InChI: InChI=1S/C38H34N2O3/c1-23(2)21-25-14-16-27(17-15-25)35(41)33-34(36(42)26-9-5-4-6-10-26)40-31-19-13-24(3)22-28(31)18-20-32(40)38(33)29-11-7-8-12-30(29)39-37(38)43/h4-20,22-23,32-34H,21H2,1-3H3,(H,39,43)/t32-,33+,34+,38-/m1/s1
• InChIKey: VOGAWMZZDGLQNQ-QVJCSHTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-1'-benzoyl-7'-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-7'-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: 164255022
• PubChem CID: 16399334

CALCULATED PROPERTIES

• Acid pKa: 9.733565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 8.217567
• LogD (pH = 7.4): 8.215598
• Log P: 8.217592
• Molar Refractivity: 172.8552 cm^3
• Polarizability: 64.84867 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