(1'S,2'S,3R,3'aR)-1'-acetyl-2'-(4-methoxybenzoyl)-5',7'-dimethyl-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 202154
• Molecular Formular: C31H28N2O4
• Molecular Mass: 492.56502
• Monoisotopic Mass: 492.20490739
• SMILES: [C@@]12([C@@H]3N(c4c(C(=C3)C)cc(cc4)C)[C@@H]([C@H]1C(=O)c1ccc(cc1)OC)C(=O)C)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)[C@@H]1[C@@H](C(=O)C)N2[C@@H]([C@]31C(=O)Nc1c3cccc1)C=C(c1c2ccc(c1)C)C
• InChI: InChI=1S/C31H28N2O4/c1-17-9-14-25-22(15-17)18(2)16-26-31(23-7-5-6-8-24(23)32-30(31)36)27(28(19(3)34)33(25)26)29(35)20-10-12-21(37-4)13-11-20/h5-16,26-28H,1-4H3,(H,32,36)/t26-,27+,28-,31-/m1/s1
• InChIKey: LECDVMUCSXNGEK-KWYVSSJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-1'-acetyl-2'-(4-methoxybenzoyl)-5',7'-dimethyl-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'-(4-methoxybenzoyl)-5',7'-dimethyl-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164258064
• PubChem CID: 16400004

CALCULATED PROPERTIES

• Acid pKa: 9.3291445
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.2450604
• LogD (pH = 7.4): 5.2400823
• Log P: 5.2451243
• Molar Refractivity: 144.5426 cm^3
• Polarizability: 54.155144 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds