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164265975 molecular structure
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N-[2-(4-fluorophenyl)ethyl]-1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

ChemBase ID: 210065
Molecular Formular: C27H22FN3O
Molecular Mass: 423.4814832
Monoisotopic Mass: 423.17469056
SMILES and InChIs

SMILES:
c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCCc1ccc(F)cc1
Canonical SMILES:
Cc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccc(cc1)F
InChI:
InChI=1S/C27H22FN3O/c1-17-6-10-19(11-7-17)25-26-22(21-4-2-3-5-23(21)30-26)16-24(31-25)27(32)29-15-14-18-8-12-20(28)13-9-18/h2-13,16,30H,14-15H2,1H3,(H,29,32)
InChIKey:
LDYADHJAFBCMQE-UHFFFAOYSA-N

Cite this record

CBID:210065 http://www.chembase.cn/molecule-210065.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(4-fluorophenyl)ethyl]-1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
IUPAC Traditional name
N-[2-(4-fluorophenyl)ethyl]-1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem SID
164265975
PubChem CID
5579239

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5579239 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.399929  H Acceptors
H Donor LogD (pH = 5.5) 6.0357075 
LogD (pH = 7.4) 6.0357094  Log P 6.035713 
Molar Refractivity 124.3078 cm3 Polarizability 50.74034 Å3
Polar Surface Area 57.78 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

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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