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2'-(3,5-dimethoxyphenyl)-5-methoxy-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one
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ChemBase ID:
224877
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Molecular Formular:
C20H22N2O4
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Molecular Mass:
354.39968
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Monoisotopic Mass:
354.15795719
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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
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Cite this record
CBID:224877 http://www.chembase.cn/molecule-224877.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2'-(3,5-dimethoxyphenyl)-5-methoxy-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one
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IUPAC Traditional name
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2'-(3,5-dimethoxyphenyl)-5-methoxy-1H-spiro[indole-3,3'-pyrrolidine]-2-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.595806
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-1.1320349
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LogD (pH = 7.4)
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-0.11172257
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Log P
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2.0536716
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Molar Refractivity
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98.808 cm3
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Polarizability
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37.94333 Å3
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Polar Surface Area
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68.82 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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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Description
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Isomers
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Show
data source
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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