(1'S,2'S,3R,3'aR)-1'-acetyl-5',7'-dimethyl-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: 200319
• Molecular Formular: C34H34N2O3
• Molecular Mass: 518.64536
• Monoisotopic Mass: 518.25694296
• SMILES: [C@@]12([C@@H]3N(c4c(C(=C3)C)cc(cc4)C)[C@@H]([C@H]1C(=O)c1ccc(cc1)CC(C)C)C(=O)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=C(c1c2ccc(c1)C)C)C
• InChI: InChI=1S/C34H34N2O3/c1-19(2)16-23-11-13-24(14-12-23)32(38)30-31(22(5)37)36-28-15-10-20(3)17-25(28)21(4)18-29(36)34(30)26-8-6-7-9-27(26)35-33(34)39/h6-15,17-19,29-31H,16H2,1-5H3,(H,35,39)/t29-,30+,31-,34-/m1/s1
• InChIKey: JRXKVGXPQTVZDF-ZYQCKUACSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-1'-acetyl-5',7'-dimethyl-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'-acetyl-5',7'-dimethyl-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: 164256229
• PubChem CID: 16399615

CALCULATED PROPERTIES

• Acid pKa: 9.270716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.0923004
• LogD (pH = 7.4): 7.0866103
• Log P: 7.0923734
• Molar Refractivity: 156.8712 cm^3
• Polarizability: 58.941193 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