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164280524 molecular structure
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N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

ChemBase ID: 224614
Molecular Formular: C21H19N3O2
Molecular Mass: 345.39446
Monoisotopic Mass: 345.14772686
SMILES and InChIs

SMILES:
c1(cn(c(=O)c2c1cccc2)C)C(=O)NCCc1c[nH]c2c1cccc2
Canonical SMILES:
O=C(c1cn(C)c(=O)c2c1cccc2)NCCc1c[nH]c2c1cccc2
InChI:
InChI=1S/C21H19N3O2/c1-24-13-18(16-7-2-3-8-17(16)21(24)26)20(25)22-11-10-14-12-23-19-9-5-4-6-15(14)19/h2-9,12-13,23H,10-11H2,1H3,(H,22,25)
InChIKey:
GSTAVRGLFGEEIM-UHFFFAOYSA-N

Cite this record

CBID:224614 http://www.chembase.cn/molecule-224614.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
IUPAC Traditional name
N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxoisoquinoline-4-carboxamide
PubChem SID
164280524
PubChem CID
52905136

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905136 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.311907  H Acceptors
H Donor LogD (pH = 5.5) 2.5675964 
LogD (pH = 7.4) 2.5676224  Log P 2.5676227 
Molar Refractivity 101.5047 cm3 Polarizability 39.32284 Å3
Polar Surface Area 65.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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