4-{[(1'S,2'S,3R,3'aR)-2'-(3-methoxybenzoyl)-2-oxo-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-yl]carbonyl}phenyl acetate

• ChemBase ID: 201414
• Molecular Formular: C36H28N2O6
• Molecular Mass: 584.61732
• Monoisotopic Mass: 584.19473663
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3cccc1)C(=O)c1ccc(OC(=O)C)cc1)C(=O)c1cc(OC)ccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cccc(c1)C(=O)[C@@H]1[C@@H](C(=O)c2ccc(cc2)OC(=O)C)N2[C@@H]([C@]31C(=O)Nc1c3cccc1)C=Cc1c2cccc1
• InChI: InChI=1S/C36H28N2O6/c1-21(39)44-25-17-14-23(15-18-25)34(41)32-31(33(40)24-9-7-10-26(20-24)43-2)36(27-11-4-5-12-28(27)37-35(36)42)30-19-16-22-8-3-6-13-29(22)38(30)32/h3-20,30-32H,1-2H3,(H,37,42)/t30-,31+,32+,36-/m1/s1
• InChIKey: VWKNUYRVYZSOMF-RCFASBGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1'S,2'S,3R,3'aR)-2'-(3-methoxybenzoyl)-2-oxo-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-yl]carbonyl}phenyl acetate
• IUPAC Traditional name: 4-{[(1'S,2'S,3R,3'aR)-2'-(3-methoxybenzoyl)-2-oxo-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-yl]carbonyl}phenyl acetate

Database IDs

• PubChem SID: 164257324
• PubChem CID: 16399843

CALCULATED PROPERTIES

• Acid pKa: 9.48745
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.4641385
• LogD (pH = 7.4): 5.460675
• Log P: 5.464183
• Molar Refractivity: 166.6178 cm^3
• Polarizability: 62.70917 Å^3
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds