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

• ChemBase ID: 190855
• Molecular Formular: C28H21BrN2O3
• Molecular Mass: 513.38194
• Monoisotopic Mass: 512.07355454
• SMILES: [C@]12([C@H]([C@H](N3[C@H]1C=Cc1c3cccc1)C(=O)C)C(=O)c1ccc(cc1)Br)C(=O)Nc1c2cccc1
• Canonical SMILES: Brc1ccc(cc1)C(=O)[C@H]1[C@@H](C(=O)C)N2[C@H]([C@]31C(=O)Nc1c3cccc1)C=Cc1c2cccc1
• InChI: InChI=1S/C28H21BrN2O3/c1-16(32)25-24(26(33)18-10-13-19(29)14-11-18)28(20-7-3-4-8-21(20)30-27(28)34)23-15-12-17-6-2-5-9-22(17)31(23)25/h2-15,23-25H,1H3,(H,30,34)/t23-,24+,25+,28+/m0/s1
• InChIKey: DNUDSSRGBOXENG-XVOBZGQLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246765
• PubChem CID: 16397598

CALCULATED PROPERTIES

• Acid pKa: 9.111833
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.358627
• LogD (pH = 7.4): 5.3504477
• Log P: 5.358732
• Molar Refractivity: 136.379 cm^3
• Polarizability: 50.733574 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds