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1-[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
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ChemBase ID:
321511
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Molecular Formular:
C25H22FN3O2S
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Molecular Mass:
447.5244832
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Monoisotopic Mass:
447.14167618
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SMILES and InChIs
SMILES:
c12C(N(C(=O)CSc3ncccc3)CCc1c1c([nH]2)cccc1)c1c(cc(cc1)OC)F
Canonical SMILES:
COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CSc1ccccn1
InChI:
InChI=1S/C25H22FN3O2S/c1-31-16-9-10-19(20(26)14-16)25-24-18(17-6-2-3-7-21(17)28-24)11-13-29(25)23(30)15-32-22-8-4-5-12-27-22/h2-10,12,14,25,28H,11,13,15H2,1H3
InChIKey:
VMQONZQWQLRDBW-UHFFFAOYSA-N
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Cite this record
CBID:321511 http://www.chembase.cn/molecule-321511.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
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IUPAC Traditional name
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1-[1-(2-fluoro-4-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(pyridin-2-ylsulfanyl)ethanone
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Synonyms
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1-(2-fluoro-4-methoxyphenyl)-2-[(2-pyridinylthio)acetyl]-2,3,4,9-tetrahydro-1H-beta-carboline
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.177795
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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4.3348556
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LogD (pH = 7.4)
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4.3376665
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Log P
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4.3377028
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Molar Refractivity
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124.6699 cm3
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Polarizability
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48.723957 Å3
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Polar Surface Area
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58.22 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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4.09
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LOG S
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-6.61
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Polar Surface Area
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58.22 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent