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

• ChemBase ID: 199527
• Molecular Formular: C32H30N2O5
• Molecular Mass: 522.591
• Monoisotopic Mass: 522.21547207
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=C(c1c3ccc(c1)C)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=C(c1c2ccc(c1)C)C)OC
• InChI: InChI=1S/C32H30N2O5/c1-17-10-12-25-21(14-17)18(2)15-27-32(23-8-6-7-9-24(23)33-31(32)37)28(29(19(3)35)34(25)27)30(36)22-16-20(38-4)11-13-26(22)39-5/h6-16,27-29H,1-5H3,(H,33,37)/t27-,28+,29-,32-/m1/s1
• InChIKey: WULSXBKHHUWZIW-SVYISMGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-1'-acetyl-2'-(2,5-dimethoxybenzoyl)-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'-(2,5-dimethoxybenzoyl)-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: 164255437
• PubChem CID: 16399419

CALCULATED PROPERTIES

• Acid pKa: 8.515975
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.087038
• LogD (pH = 7.4): 5.055678
• Log P: 5.087453
• Molar Refractivity: 151.0058 cm^3
• Polarizability: 56.67451 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