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164280787 molecular structure
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2'-(3,5-dimethoxyphenyl)-5-methoxy-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one

ChemBase ID: 224877
Molecular Formular: C20H22N2O4
Molecular Mass: 354.39968
Monoisotopic Mass: 354.15795719
SMILES and InChIs

SMILES:
C12(C(=O)Nc3c1cc(cc3)OC)C(c1cc(cc(c1)OC)OC)NCC2
Canonical SMILES:
COc1cc(OC)cc(c1)C1NCCC21C(=O)Nc1c2cc(OC)cc1
InChI:
InChI=1S/C20H22N2O4/c1-24-13-4-5-17-16(11-13)20(19(23)22-17)6-7-21-18(20)12-8-14(25-2)10-15(9-12)26-3/h4-5,8-11,18,21H,6-7H2,1-3H3,(H,22,23)
InChIKey:
NMOBDPDNMJDMJV-UHFFFAOYSA-N

Cite this record

CBID:224877 http://www.chembase.cn/molecule-224877.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2'-(3,5-dimethoxyphenyl)-5-methoxy-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one
IUPAC Traditional name
2'-(3,5-dimethoxyphenyl)-5-methoxy-1H-spiro[indole-3,3'-pyrrolidine]-2-one
PubChem SID
164280787
PubChem CID
52994417

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52994417 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.595806  H Acceptors
H Donor LogD (pH = 5.5) -1.1320349 
LogD (pH = 7.4) -0.11172257  Log P 2.0536716 
Molar Refractivity 98.808 cm3 Polarizability 37.94333 Å3
Polar Surface Area 68.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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