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

• ChemBase ID: 190839
• Molecular Formular: C26H20N2O3S
• Molecular Mass: 440.5136
• Monoisotopic Mass: 440.11946351
• SMILES: [C@]12([C@H]([C@H](N3[C@H]1C=Cc1c3cccc1)C(=O)C)C(=O)c1sccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(=O)[C@H]1N2c3ccccc3C=C[C@H]2[C@]2([C@H]1C(=O)c1cccs1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C26H20N2O3S/c1-15(29)23-22(24(30)20-11-6-14-32-20)26(17-8-3-4-9-18(17)27-25(26)31)21-13-12-16-7-2-5-10-19(16)28(21)23/h2-14,21-23H,1H3,(H,27,31)/t21-,22+,23+,26+/m0/s1
• InChIKey: QJDCMTKAGGWMJW-NZCWTCFWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246749
• PubChem CID: 16397594

CALCULATED PROPERTIES

• Acid pKa: 8.010848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5015345
• LogD (pH = 7.4): 4.4085402
• Log P: 4.502861
• Molar Refractivity: 125.6461 cm^3
• Polarizability: 46.703457 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds