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

• ChemBase ID: 203347
• Molecular Formular: C35H28N2O5
• Molecular Mass: 556.60722
• Monoisotopic Mass: 556.19982201
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3cccc1)C(=O)c1ccc(cc1)OC)C(=O)c1cc(OC)ccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)[C@H]1N2c3ccccc3C=C[C@@H]2[C@]2([C@@H]1C(=O)c1cccc(c1)OC)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C35H28N2O5/c1-41-24-17-14-22(15-18-24)33(39)31-30(32(38)23-9-7-10-25(20-23)42-2)35(26-11-4-5-12-27(26)36-34(35)40)29-19-16-21-8-3-6-13-28(21)37(29)31/h3-20,29-31H,1-2H3,(H,36,40)/t29-,30+,31+,35-/m1/s1
• InChIKey: CRZBGCUYUVVBJW-ZXFZPVEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-2'-(3-methoxybenzoyl)-1'-(4-methoxybenzoyl)-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)-2'-(3-methoxybenzoyl)-1'-(4-methoxybenzoyl)-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164259257
• PubChem CID: 16400682

CALCULATED PROPERTIES

• Acid pKa: 9.502819
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.699208
• LogD (pH = 7.4): 5.695864
• Log P: 5.6992507
• Molar Refractivity: 161.9486 cm^3
• Polarizability: 60.800236 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