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1-butyl-5-({8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-2-(ethanesulfonyl)-1H-imidazole

ChemBase ID: 470306
Molecular Formular: C21H27ClN4O2S
Molecular Mass: 434.98268
Monoisotopic Mass: 434.1543248
SMILES and InChIs

SMILES:
c1(n(c(cn1)CN1Cc2c([nH]c3c2cc(cc3)Cl)CC1)CCCC)S(=O)(=O)CC
Canonical SMILES:
CCCCn1c(cnc1S(=O)(=O)CC)CN1CCc2c(C1)c1cc(Cl)ccc1[nH]2
InChI:
InChI=1S/C21H27ClN4O2S/c1-3-5-9-26-16(12-23-21(26)29(27,28)4-2)13-25-10-8-20-18(14-25)17-11-15(22)6-7-19(17)24-20/h6-7,11-12,24H,3-5,8-10,13-14H2,1-2H3
InChIKey:
WAFURVZVQCQTSO-UHFFFAOYSA-N

Cite this record

CBID:470306 http://www.chembase.cn/molecule-470306.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-butyl-5-({8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-2-(ethanesulfonyl)-1H-imidazole
IUPAC Traditional name
1-butyl-5-({8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-2-(ethanesulfonyl)imidazole
Synonyms
2-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-8-chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.800748  H Acceptors
H Donor LogD (pH = 5.5) 3.4503307 
LogD (pH = 7.4) 3.4557035  Log P 3.4557724 
Molar Refractivity 118.1472 cm3 Polarizability 47.003113 Å3
Polar Surface Area 70.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.62  LOG S -4.34 
Polar Surface Area 70.99 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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