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2-cyclobutanecarbonyl-1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

ChemBase ID: 321074
Molecular Formular: C24H26N2O2
Molecular Mass: 374.47544
Monoisotopic Mass: 374.19942808
SMILES and InChIs

SMILES:
c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)OCC)C(=O)C1CCC1
Canonical SMILES:
CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)C1CCC1
InChI:
InChI=1S/C24H26N2O2/c1-2-28-18-12-10-16(11-13-18)23-22-20(19-8-3-4-9-21(19)25-22)14-15-26(23)24(27)17-6-5-7-17/h3-4,8-13,17,23,25H,2,5-7,14-15H2,1H3
InChIKey:
GXPXOOCOUHRFOC-UHFFFAOYSA-N

Cite this record

CBID:321074 http://www.chembase.cn/molecule-321074.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-cyclobutanecarbonyl-1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
IUPAC Traditional name
2-cyclobutanecarbonyl-1-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
Synonyms
2-(cyclobutylcarbonyl)-1-(4-ethoxyphenyl)-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 15.180309  H Acceptors
H Donor LogD (pH = 5.5) 4.40793 
LogD (pH = 7.4) 4.4079304  Log P 4.4079304 
Molar Refractivity 110.6403 cm3 Polarizability 43.99507 Å3
Polar Surface Area 45.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.55  LOG S -5.62 
Polar Surface Area 45.33 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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