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

• ChemBase ID: 203155
• Molecular Formular: C29H24N2O4
• Molecular Mass: 464.51186
• Monoisotopic Mass: 464.17360726
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3cccc1)C(=O)C)C(=O)c1cc(OC)ccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cccc(c1)C(=O)[C@@H]1[C@@H](C(=O)C)N2[C@@H]([C@]31C(=O)Nc1c3cccc1)C=Cc1c2cccc1
• InChI: InChI=1S/C29H24N2O4/c1-17(32)26-25(27(33)19-9-7-10-20(16-19)35-2)29(21-11-4-5-12-22(21)30-28(29)34)24-15-14-18-8-3-6-13-23(18)31(24)26/h3-16,24-26H,1-2H3,(H,30,34)/t24-,25+,26-,29-/m1/s1
• InChIKey: BUQFKQBAPTVJQY-GFQWBHFJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259065
• PubChem CID: 16400566

CALCULATED PROPERTIES

• Acid pKa: 9.007611
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4321747
• LogD (pH = 7.4): 4.4218044
• Log P: 4.432308
• Molar Refractivity: 135.2194 cm^3
• Polarizability: 50.550587 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds