(1'S,2'R,3R,3'aS)-1'-acetyl-2'-(3,4,5-trimethoxybenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 190758
• Molecular Formular: C31H28N2O6
• Molecular Mass: 524.56382
• Monoisotopic Mass: 524.19473663
• SMILES: [C@]12([C@H]([C@H](N3[C@H]1C=Cc1c3cccc1)C(=O)C)C(=O)c1cc(c(c(c1)OC)OC)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1c(OC)cc(cc1OC)C(=O)[C@H]1[C@@H](C(=O)C)N2[C@H]([C@]31C(=O)Nc1c3cccc1)C=Cc1c2cccc1
• InChI: InChI=1S/C31H28N2O6/c1-17(34)27-26(28(35)19-15-23(37-2)29(39-4)24(16-19)38-3)31(20-10-6-7-11-21(20)32-30(31)36)25-14-13-18-9-5-8-12-22(18)33(25)27/h5-16,25-27H,1-4H3,(H,32,36)/t25-,26+,27+,31+/m0/s1
• InChIKey: HOPKMXANQZZBKP-GMVMSBRFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246668
• PubChem CID: 16397588

CALCULATED PROPERTIES

• Acid pKa: 9.066179
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.116849
• LogD (pH = 7.4): 4.107773
• Log P: 4.116966
• Molar Refractivity: 148.1458 cm^3
• Polarizability: 55.59848 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds