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2-{[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine

ChemBase ID: 450092
Molecular Formular: C23H20FN3
Molecular Mass: 357.4234032
Monoisotopic Mass: 357.16412588
SMILES and InChIs

SMILES:
c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)F)Cc1ncccc1
Canonical SMILES:
Fc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccccn1
InChI:
InChI=1S/C23H20FN3/c24-17-10-8-16(9-11-17)23-22-20(19-6-1-2-7-21(19)26-22)12-14-27(23)15-18-5-3-4-13-25-18/h1-11,13,23,26H,12,14-15H2
InChIKey:
WVMWWHFAPOLSKH-UHFFFAOYSA-N

Cite this record

CBID:450092 http://www.chembase.cn/molecule-450092.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine
IUPAC Traditional name
2-{[1-(4-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine
Synonyms
1-(4-fluorophenyl)-2-(2-pyridinylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 16.271534  H Acceptors
H Donor LogD (pH = 5.5) 4.367591 
LogD (pH = 7.4) 4.486755  Log P 4.4885087 
Molar Refractivity 105.307 cm3 Polarizability 41.587784 Å3
Polar Surface Area 31.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.22  LOG S -5.22 
Polar Surface Area 31.92 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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