(1'S,2'S,3R,3'aR)-1'-acetyl-7'-methoxy-2'-(4-propylbenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 204737
• Molecular Formular: C32H30N2O4
• Molecular Mass: 506.5916
• Monoisotopic Mass: 506.22055745
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3ccc(c1)OC)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=Cc1c2ccc(c1)OC
• InChI: InChI=1S/C32H30N2O4/c1-4-7-20-10-12-21(13-11-20)30(36)28-29(19(2)35)34-26-16-15-23(38-3)18-22(26)14-17-27(34)32(28)24-8-5-6-9-25(24)33-31(32)37/h5-6,8-18,27-29H,4,7H2,1-3H3,(H,33,37)/t27-,28+,29-,32-/m1/s1
• InChIKey: HCHAJGUDWIULDF-SVYISMGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-1'-acetyl-7'-methoxy-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'S,3R,3'aR)-1'-acetyl-7'-methoxy-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: 164260647
• PubChem CID: 16401201

CALCULATED PROPERTIES

• Acid pKa: 9.277731
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.834795
• LogD (pH = 7.4): 5.8291955
• Log P: 5.834867
• Molar Refractivity: 149.4626 cm^3
• Polarizability: 55.99804 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds