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

• ChemBase ID: 191159
• Molecular Formular: C27H21N3O3
• Molecular Mass: 435.47394
• Monoisotopic Mass: 435.15829155
• SMILES: [C@]12([C@H]([C@H](N3[C@H]1C=Cc1c3cccc1)C(=O)C)C(=O)c1ccncc1)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(=O)[C@H]1N2c3ccccc3C=C[C@H]2[C@]2([C@H]1C(=O)c1ccncc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C27H21N3O3/c1-16(31)24-23(25(32)18-12-14-28-15-13-18)27(19-7-3-4-8-20(19)29-26(27)33)22-11-10-17-6-2-5-9-21(17)30(22)24/h2-15,22-24H,1H3,(H,29,33)/t22-,23+,24+,27+/m0/s1
• InChIKey: HEOVDDZNQBJMHY-ZOJNDGCKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247069
• PubChem CID: 16397626

CALCULATED PROPERTIES

• Acid pKa: 8.860462
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3708599
• LogD (pH = 7.4): 3.3576221
• Log P: 3.3723073
• Molar Refractivity: 126.5993 cm^3
• Polarizability: 47.13617 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds