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1-[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(furan-2-yl)propan-1-one

ChemBase ID: 470183
Molecular Formular: C24H20ClFN2O2
Molecular Mass: 422.8792032
Monoisotopic Mass: 422.11973379
SMILES and InChIs

SMILES:
c12C(N(C(=O)CCc3occc3)CCc1c1c([nH]2)cccc1)c1c(Cl)cccc1F
Canonical SMILES:
O=C(N1CCc2c(C1c1c(F)cccc1Cl)[nH]c1c2cccc1)CCc1ccco1
InChI:
InChI=1S/C24H20ClFN2O2/c25-18-7-3-8-19(26)22(18)24-23-17(16-6-1-2-9-20(16)27-23)12-13-28(24)21(29)11-10-15-5-4-14-30-15/h1-9,14,24,27H,10-13H2
InChIKey:
NDOUFSPARLBLDU-UHFFFAOYSA-N

Cite this record

CBID:470183 http://www.chembase.cn/molecule-470183.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(furan-2-yl)propan-1-one
IUPAC Traditional name
1-[1-(2-chloro-6-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(furan-2-yl)propan-1-one
Synonyms
1-(2-chloro-6-fluorophenyl)-2-[3-(2-furyl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.176724  H Acceptors
H Donor LogD (pH = 5.5) 4.914423 
LogD (pH = 7.4) 4.914423  Log P 4.914423 
Molar Refractivity 114.3173 cm3 Polarizability 44.622486 Å3
Polar Surface Area 49.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.32  LOG S -6.41 
Polar Surface Area 49.24 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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