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164280483 molecular structure
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2-methyl-N-(1-methyl-1H-indol-4-yl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

ChemBase ID: 224573
Molecular Formular: C20H17N3O2
Molecular Mass: 331.36788
Monoisotopic Mass: 331.1320768
SMILES and InChIs

SMILES:
c1(cn(c(=O)c2c1cccc2)C)C(=O)Nc1c2ccn(c2ccc1)C
Canonical SMILES:
O=C(c1cn(C)c(=O)c2c1cccc2)Nc1cccc2c1ccn2C
InChI:
InChI=1S/C20H17N3O2/c1-22-11-10-15-17(8-5-9-18(15)22)21-19(24)16-12-23(2)20(25)14-7-4-3-6-13(14)16/h3-12H,1-2H3,(H,21,24)
InChIKey:
BGBSXEAXOXVELL-UHFFFAOYSA-N

Cite this record

CBID:224573 http://www.chembase.cn/molecule-224573.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-N-(1-methyl-1H-indol-4-yl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
IUPAC Traditional name
2-methyl-N-(1-methylindol-4-yl)-1-oxoisoquinoline-4-carboxamide
PubChem SID
164280483
PubChem CID
52905104

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905104 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.906654  H Acceptors
H Donor LogD (pH = 5.5) 2.795733 
LogD (pH = 7.4) 2.7957318  Log P 2.795733 
Molar Refractivity 98.5922 cm3 Polarizability 37.38664 Å3
Polar Surface Area 54.34 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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