(1'S,2'S,3S)-2'-benzoyl-1'-(3-bromo-4-methoxybenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 193222
• Molecular Formular: C34H25BrN2O4
• Molecular Mass: 605.4773
• Monoisotopic Mass: 604.09976929
• SMILES: [C@@]12([C@@H]([C@H](N3C1C=Cc1c3cccc1)C(=O)c1cc(c(cc1)OC)Br)C(=O)c1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1Br)C(=O)[C@H]1N2c3ccccc3C=CC2[C@@]2([C@@H]1C(=O)c1ccccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C34H25BrN2O4/c1-41-27-17-15-22(19-24(27)35)32(39)30-29(31(38)21-10-3-2-4-11-21)34(23-12-6-7-13-25(23)36-33(34)40)28-18-16-20-9-5-8-14-26(20)37(28)30/h2-19,28-30H,1H3,(H,36,40)/t28?,29-,30-,34-/m0/s1
• InChIKey: LGEGLAVPGQDAOH-MMRSZYLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3S)-2'-benzoyl-1'-(3-bromo-4-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,3S)-2'-benzoyl-1'-(3-bromo-4-methoxybenzoyl)-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164249132
• PubChem CID: 16398036

CALCULATED PROPERTIES

• Acid pKa: 9.631183
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.625643
• LogD (pH = 7.4): 6.623152
• Log P: 6.6256747
• Molar Refractivity: 163.1082 cm^3
• Polarizability: 60.973293 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