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

• ChemBase ID: 210147
• Molecular Formular: C32H22BrN3O3
• Molecular Mass: 576.43938
• Monoisotopic Mass: 575.08445358
• SMILES: [C@]12([C@H]([C@H](N3[C@H]1C=Cc1c3cccc1)C(=O)c1cnccc1)C(=O)c1ccc(cc1)Br)C(=O)Nc1c2cccc1
• Canonical SMILES: Brc1ccc(cc1)C(=O)[C@H]1[C@@H](C(=O)c2cccnc2)N2[C@H]([C@]31C(=O)Nc1c3cccc1)C=Cc1c2cccc1
• InChI: InChI=1S/C32H22BrN3O3/c33-22-14-11-20(12-15-22)29(37)27-28(30(38)21-7-5-17-34-18-21)36-25-10-4-1-6-19(25)13-16-26(36)32(27)23-8-2-3-9-24(23)35-31(32)39/h1-18,26-28H,(H,35,39)/t26-,27+,28-,32+/m0/s1
• InChIKey: BHYMQAOWVIFBEV-CKXMCULTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266057
• PubChem CID: 16403147

CALCULATED PROPERTIES

• Acid pKa: 9.444432
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.5590444
• LogD (pH = 7.4): 5.5617175
• Log P: 5.5656734
• Molar Refractivity: 154.4881 cm^3
• Polarizability: 57.556538 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds