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

• ChemBase ID: 194191
• Molecular Formular: C35H27NO5
• Molecular Mass: 541.59258
• Monoisotopic Mass: 541.18892297
• SMILES: [C@@]12(C3N([C@H]([C@@H]1c1c(c(OC)ccc1)OC)C(=O)c1ccccc1)c1c(C=C3)cccc1)C(=O)c1c(C2=O)cccc1
• Canonical SMILES: COc1c(OC)cccc1[C@H]1[C@H](C(=O)c2ccccc2)N2C([C@@]31C(=O)c1c(C3=O)cccc1)C=Cc1c2cccc1
• InChI: InChI=1S/C35H27NO5/c1-40-27-18-10-16-25(32(27)41-2)29-30(31(37)22-12-4-3-5-13-22)36-26-17-9-6-11-21(26)19-20-28(36)35(29)33(38)23-14-7-8-15-24(23)34(35)39/h3-20,28-30H,1-2H3/t28?,29-,30+/m0/s1
• InChIKey: HHNBFKIYMQNQFW-YHCMTOLSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250101
• PubChem CID: 16398260

CALCULATED PROPERTIES

• Acid pKa: 13.877756
• 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: 59.66266 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