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100234-59-1 molecular structure
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1-ethenyl-4-methoxy-9H-pyrido[3,4-b]indol-8-ol

ChemBase ID: 304983
Molecular Formular: C14H12N2O2
Molecular Mass: 240.25728
Monoisotopic Mass: 240.08987763
SMILES and InChIs

SMILES:
c1cc(c2c(c1)c1c([nH]2)c(ncc1OC)C=C)O
Canonical SMILES:
COc1cnc(c2c1c1cccc(c1[nH]2)O)C=C
InChI:
InChI=1S/C14H12N2O2/c1-3-9-14-12(11(18-2)7-15-9)8-5-4-6-10(17)13(8)16-14/h3-7,16-17H,1H2,2H3
InChIKey:
JOHWQLSNGRWJRK-UHFFFAOYSA-N

Cite this record

CBID:304983 http://www.chembase.cn/molecule-304983.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethenyl-4-methoxy-9H-pyrido[3,4-b]indol-8-ol
IUPAC Traditional name
1-ethenyl-4-methoxy-9H-pyrido[3,4-b]indol-8-ol
Synonyms
8-Hydroxydehydrocrenatine
Picrasidine I
CAS Number
100234-59-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01348
Data Source Data ID Price
BioBioPha
BBP01348 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.436983  H Acceptors
H Donor LogD (pH = 5.5) 2.0395958 
LogD (pH = 7.4) 2.3715892  Log P 2.38234 
Molar Refractivity 68.9986 cm3 Polarizability 28.859528 Å3
Polar Surface Area 58.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Yellow powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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