4-{[(1'S,2'S,3R,3'aR)-2'-(2,5-dimethoxybenzoyl)-2-oxo-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-yl]carbonyl}phenyl acetate

• ChemBase ID: 212426
• Molecular Formular: C37H30N2O7
• Molecular Mass: 614.6433
• Monoisotopic Mass: 614.20530131
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3cccc1)C(=O)c1ccc(OC(=O)C)cc1)C(=O)c1c(ccc(c1)OC)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)[C@@H]1[C@@H](C(=O)c2ccc(cc2)OC(=O)C)N2[C@@H]([C@]31C(=O)Nc1c3cccc1)C=Cc1c2cccc1)OC
• InChI: InChI=1S/C37H30N2O7/c1-21(40)46-24-15-12-23(13-16-24)34(41)33-32(35(42)26-20-25(44-2)17-18-30(26)45-3)37(27-9-5-6-10-28(27)38-36(37)43)31-19-14-22-8-4-7-11-29(22)39(31)33/h4-20,31-33H,1-3H3,(H,38,43)/t31-,32+,33+,37-/m1/s1
• InChIKey: JODNHXIYTLYCOO-JMNGKNCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1'S,2'S,3R,3'aR)-2'-(2,5-dimethoxybenzoyl)-2-oxo-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-yl]carbonyl}phenyl acetate
• IUPAC Traditional name: 4-{[(1'S,2'S,3R,3'aR)-2'-(2,5-dimethoxybenzoyl)-2-oxo-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-yl]carbonyl}phenyl acetate

Database IDs

• PubChem SID: 164268336
• PubChem CID: 16404450

CALCULATED PROPERTIES

• Acid pKa: 8.999364
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 5.306375
• LogD (pH = 7.4): 5.295809
• Log P: 5.3065114
• Molar Refractivity: 173.081 cm^3
• Polarizability: 65.2336 Å^3
• Polar Surface Area: 111.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds