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

• ChemBase ID: 190756
• Molecular Formular: C28H21N3O5
• Molecular Mass: 479.48344
• Monoisotopic Mass: 479.14812079
• SMILES: [C@]12([C@H]([C@H](N3[C@H]1C=Cc1c3cccc1)C(=O)C)C(=O)c1cc([N+](=O)[O-])ccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(=O)[C@H]1N2c3ccccc3C=C[C@H]2[C@]2([C@H]1C(=O)c1cccc(c1)[N+](=O)[O-])C(=O)Nc1c2cccc1
• InChI: InChI=1S/C28H21N3O5/c1-16(32)25-24(26(33)18-8-6-9-19(15-18)31(35)36)28(20-10-3-4-11-21(20)29-27(28)34)23-14-13-17-7-2-5-12-22(17)30(23)25/h2-15,23-25H,1H3,(H,29,34)/t23-,24+,25+,28+/m0/s1
• InChIKey: WVFGNIMBQFZYTP-XVOBZGQLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246666
• PubChem CID: 16397586

CALCULATED PROPERTIES

• Acid pKa: 8.760165
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.5297275
• LogD (pH = 7.4): 4.511566
• Log P: 4.529964
• Molar Refractivity: 136.0809 cm^3
• Polarizability: 49.903454 Å^3
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds