(1'S,2'R,3R,3'aS)-2'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 209648
• Molecular Formular: C36H29BrN2O6
• Molecular Mass: 665.52926
• Monoisotopic Mass: 664.12089866
• SMILES: [C@]12([C@H]([C@H](N3[C@H]1C=Cc1c3cccc1)C(=O)c1cc(c(c(c1)OC)OC)OC)C(=O)c1ccc(cc1)Br)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1c(OC)cc(cc1OC)C(=O)[C@H]1N2c3ccccc3C=C[C@H]2[C@]2([C@H]1C(=O)c1ccc(cc1)Br)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C36H29BrN2O6/c1-43-27-18-22(19-28(44-2)34(27)45-3)33(41)31-30(32(40)21-12-15-23(37)16-13-21)36(24-9-5-6-10-25(24)38-35(36)42)29-17-14-20-8-4-7-11-26(20)39(29)31/h4-19,29-31H,1-3H3,(H,38,42)/t29-,30+,31-,36+/m0/s1
• InChIKey: KJSGXUMQDHITKX-GHFJTSGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'R,3R,3'aS)-2'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)-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)-2'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164265558
• PubChem CID: 16402884

CALCULATED PROPERTIES

• Acid pKa: 9.551734
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 6.3102937
• LogD (pH = 7.4): 6.307305
• Log P: 6.310332
• Molar Refractivity: 176.0346 cm^3
• Polarizability: 66.044846 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds