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

• ChemBase ID: 199639
• Molecular Formular: C30H26N2O4
• Molecular Mass: 478.53844
• Monoisotopic Mass: 478.18925732
• SMILES: [C@@]12([C@@H]3N([C@@H]([C@H]1C(=O)c1cc(OC)ccc1)C(=O)C)c1c(C(=C3)C)cccc1)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=C(c1c2cccc1)C
• InChI: InChI=1S/C30H26N2O4/c1-17-15-25-30(22-12-5-6-13-23(22)31-29(30)35)26(28(34)19-9-8-10-20(16-19)36-3)27(18(2)33)32(25)24-14-7-4-11-21(17)24/h4-16,25-27H,1-3H3,(H,31,35)/t25-,26+,27-,30-/m1/s1
• InChIKey: CDVMLGCSSQGNJR-UUROJUAVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255549
• PubChem CID: 16399442

CALCULATED PROPERTIES

• Acid pKa: 9.004407
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.7315683
• LogD (pH = 7.4): 4.7211223
• Log P: 4.731703
• Molar Refractivity: 139.5014 cm^3
• Polarizability: 52.39182 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