(1'R,2R,2'R)-2'-(2,3-dimethoxyphenyl)-1'-(4-methoxybenzoyl)-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione

• ChemBase ID: 194023
• Molecular Formular: C36H29NO6
• Molecular Mass: 571.61856
• Monoisotopic Mass: 571.19948765
• SMILES: [C@]12(C3N([C@H]([C@@H]1c1c(c(OC)ccc1)OC)C(=O)c1ccc(cc1)OC)c1c(C=C3)cccc1)C(=O)c1c(C2=O)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)[C@@H]1N2c3ccccc3C=CC2[C@@]2([C@H]1c1cccc(c1OC)OC)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C36H29NO6/c1-41-23-18-15-22(16-19-23)32(38)31-30(26-12-8-14-28(42-2)33(26)43-3)36(34(39)24-10-5-6-11-25(24)35(36)40)29-20-17-21-9-4-7-13-27(21)37(29)31/h4-20,29-31H,1-3H3/t29?,30-,31+/m0/s1
• InChIKey: ANTYNPVWLIJLPM-CJZYSFCQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2R,2'R)-2'-(2,3-dimethoxyphenyl)-1'-(4-methoxybenzoyl)-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione
• IUPAC Traditional name: (1'R,2R,2'R)-2'-(2,3-dimethoxyphenyl)-1'-(4-methoxybenzoyl)-2',3'a-dihydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione

Database IDs

• PubChem SID: 164249933
• PubChem CID: 16398223

CALCULATED PROPERTIES

• Acid pKa: 14.057806
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 6.03953
• LogD (pH = 7.4): 6.03953
• Log P: 6.03953
• Molar Refractivity: 164.0545 cm^3
• Polarizability: 62.17577 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds