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

• ChemBase ID: 192302
• Molecular Formular: C28H23N3O4
• Molecular Mass: 465.49992
• Monoisotopic Mass: 465.16885623
• SMILES: [C@]12([C@H]([C@H](N3[C@H]1C=Cc1c3cccc1)C(=O)OCC)C(=O)c1ccncc1)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)[C@H]1N2c3ccccc3C=C[C@H]2[C@]2([C@H]1C(=O)c1ccncc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C28H23N3O4/c1-2-35-26(33)24-23(25(32)18-13-15-29-16-14-18)28(19-8-4-5-9-20(19)30-27(28)34)22-12-11-17-7-3-6-10-21(17)31(22)24/h3-16,22-24H,2H2,1H3,(H,30,34)/t22-,23+,24-,28+/m0/s1
• InChIKey: IVQKGBIVLALGEP-NLJXWPIHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1'S,2'R,3R,3'aS)-2-oxo-2'-(pyridine-4-carbonyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate
• IUPAC Traditional name: ethyl (1'S,2'R,3R,3'aS)-2-oxo-2'-(pyridine-4-carbonyl)-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate

Database IDs

• PubChem SID: 164248212
• PubChem CID: 16397822

CALCULATED PROPERTIES

• Acid pKa: 8.41293
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5435991
• LogD (pH = 7.4): 3.5054674
• Log P: 3.5453837
• Molar Refractivity: 132.5659 cm^3
• Polarizability: 49.673008 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds