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

• ChemBase ID: 199053
• Molecular Formular: C31H28N2O5
• Molecular Mass: 508.56442
• Monoisotopic Mass: 508.19982201
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3ccc(c1)C)C(=O)C)C(=O)c1c(ccc(c1)OC)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)[C@@H]1[C@@H](C(=O)C)N2[C@@H]([C@]31C(=O)Nc1c3cccc1)C=Cc1c2ccc(c1)C)OC
• InChI: InChI=1S/C31H28N2O5/c1-17-9-12-24-19(15-17)10-14-26-31(22-7-5-6-8-23(22)32-30(31)36)27(28(18(2)34)33(24)26)29(35)21-16-20(37-3)11-13-25(21)38-4/h5-16,26-28H,1-4H3,(H,32,36)/t26-,27+,28-,31-/m1/s1
• InChIKey: FEKAAKIJUOHKPI-KWYVSSJISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254963
• PubChem CID: 16399319

CALCULATED PROPERTIES

• Acid pKa: 8.519179
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.7876463
• LogD (pH = 7.4): 4.7565084
• Log P: 4.7880583
• Molar Refractivity: 146.7238 cm^3
• Polarizability: 54.834457 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds