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

• ChemBase ID: 202269
• Molecular Formular: C34H26N2O4
• Molecular Mass: 526.58124
• Monoisotopic Mass: 526.18925732
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3cccc1)C(=O)c1cc(OC)ccc1)C(=O)c1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cccc(c1)C(=O)[C@H]1N2c3ccccc3C=C[C@@H]2[C@]2([C@@H]1C(=O)c1ccccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C34H26N2O4/c1-40-24-14-9-13-23(20-24)32(38)30-29(31(37)22-11-3-2-4-12-22)34(25-15-6-7-16-26(25)35-33(34)39)28-19-18-21-10-5-8-17-27(21)36(28)30/h2-20,28-30H,1H3,(H,35,39)/t28-,29+,30+,34-/m1/s1
• InChIKey: HUOHZWRQFIUARM-WFPUBZAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-2'-benzoyl-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'-benzoyl-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: 164258179
• PubChem CID: 16400057

CALCULATED PROPERTIES

• Acid pKa: 9.58342
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.8568864
• LogD (pH = 7.4): 5.854107
• Log P: 5.856922
• Molar Refractivity: 155.4854 cm^3
• Polarizability: 58.2892 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds