(1'S,2'S,3R,3'aR)-1'-acetyl-7'-methyl-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: 207288
• Molecular Formular: C28H23N3O3
• Molecular Mass: 449.50052
• Monoisotopic Mass: 449.17394161
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3ccc(c1)C)C(=O)C)C(=O)c1ccncc1)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)C)[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1ccncc1
• InChI: InChI=1S/C28H23N3O3/c1-16-7-9-22-19(15-16)8-10-23-28(20-5-3-4-6-21(20)30-27(28)34)24(25(17(2)32)31(22)23)26(33)18-11-13-29-14-12-18/h3-15,23-25H,1-2H3,(H,30,34)/t23-,24+,25-,28-/m1/s1
• InChIKey: WXVQQCGVNGJNII-KALPRAJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-1'-acetyl-7'-methyl-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'S,3R,3'aR)-1'-acetyl-7'-methyl-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: 164263198
• PubChem CID: 16401812

CALCULATED PROPERTIES

• Acid pKa: 8.860462
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8842812
• LogD (pH = 7.4): 3.8710437
• Log P: 3.8857286
• Molar Refractivity: 131.6405 cm^3
• Polarizability: 48.89981 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