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

• ChemBase ID: 203854
• Molecular Formular: C36H29NO5
• Molecular Mass: 555.61916
• Monoisotopic Mass: 555.20457303
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2c(OCC)cccc2)C(=O)c2cc(OC)ccc2)c2c(C=C3)cccc2)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: CCOc1ccccc1[C@H]1[C@H](C(=O)c2cccc(c2)OC)N2C([C@@]31C(=O)c1c(C3=O)cccc1)C=Cc1c2cccc1
• InChI: InChI=1S/C36H29NO5/c1-3-42-29-18-9-7-16-27(29)31-32(33(38)23-12-10-13-24(21-23)41-2)37-28-17-8-4-11-22(28)19-20-30(37)36(31)34(39)25-14-5-6-15-26(25)35(36)40/h4-21,30-32H,3H2,1-2H3/t30?,31-,32+/m0/s1
• InChIKey: NSRMBQRBEXGSCF-XXWVNBFBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259764
• PubChem CID: 16400969

CALCULATED PROPERTIES

• Acid pKa: 13.832789
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.5540094
• LogD (pH = 7.4): 6.554009
• Log P: 6.5540094
• Molar Refractivity: 162.3399 cm^3
• Polarizability: 61.504215 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds