(1'S,2'S,3R,3'aR)-1',2'-bis(3-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: 203321
• Molecular Formular: C37H32N2O5
• Molecular Mass: 584.66038
• Monoisotopic Mass: 584.23112213
• SMILES: [C@@]12([C@@H]3N([C@@H]([C@H]1C(=O)c1cc(OC)ccc1)C(=O)c1cc(OC)ccc1)c1c(C(=C3)C)cc(cc1)C)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cccc(c1)C(=O)[C@H]1N2c3ccc(cc3C(=C[C@@H]2[C@]2([C@@H]1C(=O)c1cccc(c1)OC)C(=O)Nc1c2cccc1)C)C
• InChI: InChI=1S/C37H32N2O5/c1-21-15-16-30-27(17-21)22(2)18-31-37(28-13-5-6-14-29(28)38-36(37)42)32(34(40)23-9-7-11-25(19-23)43-3)33(39(30)31)35(41)24-10-8-12-26(20-24)44-4/h5-20,31-33H,1-4H3,(H,38,42)/t31-,32+,33+,37-/m1/s1
• InChIKey: KEORPAHOPHBSOM-JMNGKNCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-1',2'-bis(3-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',2'-bis(3-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: 164259231
• PubChem CID: 16400669

CALCULATED PROPERTIES

• Acid pKa: 9.435476
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.512017
• LogD (pH = 7.4): 6.5081143
• Log P: 6.512067
• Molar Refractivity: 171.2718 cm^3
• Polarizability: 64.4066 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