4-{[(1'S,2'S,3R,3'aR)-2'-(2H-1,3-benzodioxole-5-carbonyl)-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: 213096
• Molecular Formular: C36H26N2O7
• Molecular Mass: 598.60084
• Monoisotopic Mass: 598.17400118
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3cccc1)C(=O)c1ccc(OC(=O)C)cc1)C(=O)c1cc3c(OCO3)cc1)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(=O)Oc1ccc(cc1)C(=O)[C@H]1N2c3ccccc3C=C[C@@H]2[C@]2([C@@H]1C(=O)c1ccc3c(c1)OCO3)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C36H26N2O7/c1-20(39)45-24-14-10-22(11-15-24)34(41)32-31(33(40)23-12-16-28-29(18-23)44-19-43-28)36(25-7-3-4-8-26(25)37-35(36)42)30-17-13-21-6-2-5-9-27(21)38(30)32/h2-18,30-32H,19H2,1H3,(H,37,42)/t30-,31+,32+,36-/m1/s1
• InChIKey: SMUXTDWHARRCOC-RCFASBGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1'S,2'S,3R,3'aR)-2'-(2H-1,3-benzodioxole-5-carbonyl)-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'-(2H-1,3-benzodioxole-5-carbonyl)-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: 164269006
• PubChem CID: 16404851

CALCULATED PROPERTIES

• Acid pKa: 9.634819
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 5.245056
• LogD (pH = 7.4): 5.242586
• Log P: 5.2450876
• Molar Refractivity: 165.9215 cm^3
• Polarizability: 62.66642 Å^3
• Polar Surface Area: 111.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds