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

• ChemBase ID: 191193
• Molecular Formular: C31H28N2O3
• Molecular Mass: 476.56562
• Monoisotopic Mass: 476.20999277
• SMILES: [C@]12([C@H]([C@H](N3[C@H]1C=Cc1c3cccc1)C(=O)C)C(=O)c1ccc(cc1)CCC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCCc1ccc(cc1)C(=O)[C@H]1[C@@H](C(=O)C)N2[C@H]([C@]31C(=O)Nc1c3cccc1)C=Cc1c2cccc1
• InChI: InChI=1S/C31H28N2O3/c1-3-8-20-13-15-22(16-14-20)29(35)27-28(19(2)34)33-25-12-7-4-9-21(25)17-18-26(33)31(27)23-10-5-6-11-24(23)32-30(31)36/h4-7,9-18,26-28H,3,8H2,1-2H3,(H,32,36)/t26-,27+,28+,31+/m0/s1
• InChIKey: DSPNTMXKRMSPRH-NLOYNPKYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247103
• PubChem CID: 16397628

CALCULATED PROPERTIES

• Acid pKa: 9.277731
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.9924664
• LogD (pH = 7.4): 5.986867
• Log P: 5.9925385
• Molar Refractivity: 142.9994 cm^3
• Polarizability: 53.489086 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