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164256023 molecular structure
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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

ChemBase ID: 200113
Molecular Formular: C31H27NO4
Molecular Mass: 477.55038
Monoisotopic Mass: 477.19400835
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

Cite this record

CBID:200113 http://www.chembase.cn/molecule-200113.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
PubChem SID
164256023
PubChem CID
16399563

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399563 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.149208  LogD (pH = 7.4) 6.149208 
Log P 6.149208  Molar Refractivity 139.8077 cm3
Polarizability 53.03303 Å3 Polar Surface Area 63.68 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

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PATENTS

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