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

• ChemBase ID: 203919
• Molecular Formular: C35H27NO5
• Molecular Mass: 541.59258
• Monoisotopic Mass: 541.18892297
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2ccc(cc2)OC)C(=O)c2cc(OC)ccc2)c2c(C=C3)cccc2)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: COc1ccc(cc1)[C@H]1[C@H](C(=O)c2cccc(c2)OC)N2C([C@@]31C(=O)c1c(C3=O)cccc1)C=Cc1c2cccc1
• InChI: InChI=1S/C35H27NO5/c1-40-24-17-14-22(15-18-24)30-31(32(37)23-9-7-10-25(20-23)41-2)36-28-13-6-3-8-21(28)16-19-29(36)35(30)33(38)26-11-4-5-12-27(26)34(35)39/h3-20,29-31H,1-2H3/t29?,30-,31+/m0/s1
• InChIKey: JGQDXYKWYJGIPJ-CJZYSFCQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259829
• PubChem CID: 16401007

CALCULATED PROPERTIES

• Acid pKa: 14.374969
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.1972013
• LogD (pH = 7.4): 6.1972013
• Log P: 6.1972013
• Molar Refractivity: 157.5913 cm^3
• Polarizability: 59.66097 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds