ethyl (1'S,2'S,3R,3'aR)-2-oxo-2'-(4-propylbenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate

• ChemBase ID: 196330
• Molecular Formular: C32H30N2O4
• Molecular Mass: 506.5916
• Monoisotopic Mass: 506.22055745
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3cccc1)C(=O)OCC)C(=O)c1ccc(cc1)CCC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)[C@H]1N2c3ccccc3C=C[C@@H]2[C@]2([C@@H]1C(=O)c1ccc(cc1)CCC)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C32H30N2O4/c1-3-9-20-14-16-22(17-15-20)29(35)27-28(30(36)38-4-2)34-25-13-8-5-10-21(25)18-19-26(34)32(27)23-11-6-7-12-24(23)33-31(32)37/h5-8,10-19,26-28H,3-4,9H2,1-2H3,(H,33,37)/t26-,27+,28+,32-/m1/s1
• InChIKey: CNFKUIICOBGJAV-QODLHPCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1'S,2'S,3R,3'aR)-2-oxo-2'-(4-propylbenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate
• IUPAC Traditional name: ethyl (1'S,2'S,3R,3'aR)-2-oxo-2'-(4-propylbenzoyl)-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate

Database IDs

• PubChem SID: 164252240
• PubChem CID: 16398758

CALCULATED PROPERTIES

• Acid pKa: 8.830229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.1654134
• LogD (pH = 7.4): 6.1499085
• Log P: 6.165615
• Molar Refractivity: 148.966 cm^3
• Polarizability: 56.015457 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds