(1'S,2'S,3R,3'aR)-1'-(3-methoxybenzoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethyl-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 203771
• Molecular Formular: C37H32N2O5
• Molecular Mass: 584.66038
• Monoisotopic Mass: 584.23112213
• SMILES: [C@@]12([C@@H]3N([C@@H]([C@H]1C(=O)c1ccc(cc1)OC)C(=O)c1cc(OC)ccc1)c1c(C(=C3)C)cc(cc1)C)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)[C@@H]1[C@@H](C(=O)c2cccc(c2)OC)N2[C@@H]([C@]31C(=O)Nc1c3cccc1)C=C(c1c2ccc(c1)C)C
• InChI: InChI=1S/C37H32N2O5/c1-21-12-17-30-27(18-21)22(2)19-31-37(28-10-5-6-11-29(28)38-36(37)42)32(34(40)23-13-15-25(43-3)16-14-23)33(39(30)31)35(41)24-8-7-9-26(20-24)44-4/h5-20,31-33H,1-4H3,(H,38,42)/t31-,32+,33+,37-/m1/s1
• InChIKey: KNZGIGYEWUSNDD-JMNGKNCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-1'-(3-methoxybenzoyl)-2'-(4-methoxybenzoyl)-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'-(3-methoxybenzoyl)-2'-(4-methoxybenzoyl)-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: 164259681
• PubChem CID: 16400923

CALCULATED PROPERTIES

• Acid pKa: 9.75953
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.512043
• LogD (pH = 7.4): 6.510188
• Log P: 6.512067
• Molar Refractivity: 171.2718 cm^3
• Polarizability: 64.406 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds