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methyl (1'R,2R,2'R)-1,3-dioxo-2'-[4-(propan-2-yl)phenyl]-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate
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ChemBase ID:
200113
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Molecular Formular:
C31H27NO4
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Molecular Mass:
477.55038
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Monoisotopic Mass:
477.19400835
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SMILES and InChIs
SMILES:
[C@@]12(C3N([C@H]([C@@H]2c2ccc(cc2)C(C)C)C(=O)OC)c2c(C=C3)cccc2)C(=O)c2c(C1=O)cccc2
Canonical SMILES:
COC(=O)[C@@H]1N2c3ccccc3C=CC2[C@@]2([C@H]1c1ccc(cc1)C(C)C)C(=O)c1c(C2=O)cccc1
InChI:
InChI=1S/C31H27NO4/c1-18(2)19-12-14-21(15-13-19)26-27(30(35)36-3)32-24-11-7-4-8-20(24)16-17-25(32)31(26)28(33)22-9-5-6-10-23(22)29(31)34/h4-18,25-27H,1-3H3/t25?,26-,27+/m0/s1
InChIKey:
HUUXVQGWQGTKNB-GDRMZMBQSA-N
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Cite this record
CBID:200113 http://www.chembase.cn/molecule-200113.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (1'R,2R,2'R)-1,3-dioxo-2'-[4-(propan-2-yl)phenyl]-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate
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IUPAC Traditional name
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methyl (1'R,2R,2'R)-2'-(4-isopropylphenyl)-1,3-dioxo-2',3'a-dihydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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6.149208
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LogD (pH = 7.4)
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6.149208
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Log P
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6.149208
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Molar Refractivity
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139.8077 cm3
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Polarizability
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53.03303 Å3
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Polar Surface Area
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63.68 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent