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26585-14-8 molecular structure
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1-ethyl-4-methoxy-9H-pyrido[3,4-b]indole

ChemBase ID: 304042
Molecular Formular: C14H14N2O
Molecular Mass: 226.27376
Monoisotopic Mass: 226.11061308
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1c([nH]2)c(ncc1OC)CC
Canonical SMILES:
CCc1ncc(c2c1[nH]c1c2cccc1)OC
InChI:
InChI=1S/C14H14N2O/c1-3-10-14-13(12(17-2)8-15-10)9-6-4-5-7-11(9)16-14/h4-8,16H,3H2,1-2H3
InChIKey:
LWWRUTVIAQDHRE-UHFFFAOYSA-N

Cite this record

CBID:304042 http://www.chembase.cn/molecule-304042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethyl-4-methoxy-9H-pyrido[3,4-b]indole
IUPAC Traditional name
1-ethyl-4-methoxy-9H-pyrido[3,4-b]indole
Synonyms
1-Ethyl-4-methoxy-β-carboline
Crenatine
CAS Number
26585-14-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00095
Data Source Data ID Price
BioBioPha
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.160847  H Acceptors
H Donor LogD (pH = 5.5) 2.3512924 
LogD (pH = 7.4) 2.5442655  Log P 2.547448 
Molar Refractivity 66.9969 cm3 Polarizability 28.388329 Å3
Polar Surface Area 37.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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