(1'S,2'S,3R,3'aR)-2'-(2,5-dimethoxybenzoyl)-1'-(3-methoxybenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 202731
• Molecular Formular: C36H30N2O6
• Molecular Mass: 586.6332
• Monoisotopic Mass: 586.21038669
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3cccc1)C(=O)c1cc(OC)ccc1)C(=O)c1c(ccc(c1)OC)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cccc(c1)C(=O)[C@H]1N2c3ccccc3C=C[C@@H]2[C@]2([C@@H]1C(=O)c1cc(OC)ccc1OC)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C36H30N2O6/c1-42-23-11-8-10-22(19-23)33(39)32-31(34(40)25-20-24(43-2)16-17-29(25)44-3)36(26-12-5-6-13-27(26)37-35(36)41)30-18-15-21-9-4-7-14-28(21)38(30)32/h4-20,30-32H,1-3H3,(H,37,41)/t30-,31+,32+,36-/m1/s1
• InChIKey: BNFGWONIYUZONW-RCFASBGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-2'-(2,5-dimethoxybenzoyl)-1'-(3-methoxybenzoyl)-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)-2'-(2,5-dimethoxybenzoyl)-1'-(3-methoxybenzoyl)-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164258641
• PubChem CID: 1425156

CALCULATED PROPERTIES

• Acid pKa: 8.950689
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 5.5414267
• LogD (pH = 7.4): 5.5296245
• Log P: 5.5415792
• Molar Refractivity: 168.4118 cm^3
• Polarizability: 63.31942 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