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2-[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-6-methylpyridine

ChemBase ID: 340490
Molecular Formular: C26H25N3O2
Molecular Mass: 411.4956
Monoisotopic Mass: 411.19467706
SMILES and InChIs

SMILES:
c12c(c3c([nH]1)cccc3)CCN(C(=O)c1nc(ccc1)C)C2c1ccc(cc1)OCC
Canonical SMILES:
CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cccc(n1)C
InChI:
InChI=1S/C26H25N3O2/c1-3-31-19-13-11-18(12-14-19)25-24-21(20-8-4-5-9-22(20)28-24)15-16-29(25)26(30)23-10-6-7-17(2)27-23/h4-14,25,28H,3,15-16H2,1-2H3
InChIKey:
AYYSTGDGCVULJV-UHFFFAOYSA-N

Cite this record

CBID:340490 http://www.chembase.cn/molecule-340490.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-6-methylpyridine
IUPAC Traditional name
2-[1-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-6-methylpyridine
Synonyms
1-(4-ethoxyphenyl)-2-[(6-methyl-2-pyridinyl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13883863 external link Add to cart
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 15.180017  H Acceptors
H Donor LogD (pH = 5.5) 4.3372054 
LogD (pH = 7.4) 4.337287  Log P 4.337288 
Molar Refractivity 121.3732 cm3 Polarizability 47.600754 Å3
Polar Surface Area 58.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.47  LOG S -6.88 
Polar Surface Area 58.22 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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