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2-{[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-4-methyl-1H-imidazole
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ChemBase ID:
470325
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Molecular Formular:
C24H26N4O
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Molecular Mass:
386.48944
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Monoisotopic Mass:
386.21066147
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SMILES and InChIs
SMILES:
c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)OCC)Cc1nc(c[nH]1)C
Canonical SMILES:
CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1[nH]cc(n1)C
InChI:
InChI=1S/C24H26N4O/c1-3-29-18-10-8-17(9-11-18)24-23-20(19-6-4-5-7-21(19)27-23)12-13-28(24)15-22-25-14-16(2)26-22/h4-11,14,24,27H,3,12-13,15H2,1-2H3,(H,25,26)
InChIKey:
KZKMTOILFHDJHF-UHFFFAOYSA-N
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Cite this record
CBID:470325 http://www.chembase.cn/molecule-470325.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-4-methyl-1H-imidazole
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IUPAC Traditional name
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2-{[1-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-4-methyl-1H-imidazole
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Synonyms
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1-(4-ethoxyphenyl)-2-[(4-methyl-1H-imidazol-2-yl)methyl]-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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14.007441
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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3.1073296
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LogD (pH = 7.4)
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3.7464902
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Log P
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3.7672107
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Molar Refractivity
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115.8548 cm3
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Polarizability
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45.78885 Å3
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Polar Surface Area
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56.94 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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2
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Log P
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4.12
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LOG S
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-5.2
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Polar Surface Area
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56.94 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent