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85598-15-8 molecular structure
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7-methoxy-1H-indole-4-carbonitrile

ChemBase ID: 798939
Molecular Formular: C10H8N2O
Molecular Mass: 172.18332
Monoisotopic Mass: 172.06366289
SMILES and InChIs

SMILES:
c1cc2c(ccc(c2[nH]1)OC)C#N
Canonical SMILES:
COc1ccc(c2c1[nH]cc2)C#N
InChI:
InChI=1S/C10H8N2O/c1-13-9-3-2-7(6-11)8-4-5-12-10(8)9/h2-5,12H,1H3
InChIKey:
LULIBONCXYGHCY-UHFFFAOYSA-N

Cite this record

CBID:798939 http://www.chembase.cn/molecule-798939.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-methoxy-1H-indole-4-carbonitrile
IUPAC Traditional name
7-methoxy-1H-indole-4-carbonitrile
Synonyms
7-Methoxy-1H-indole-4-carbonitrile
CAS Number
85598-15-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O12731 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O12731 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.736202  H Acceptors
H Donor LogD (pH = 5.5) 1.7704327 
LogD (pH = 7.4) 1.7704327  Log P 1.7704327 
Molar Refractivity 49.3293 cm3 Polarizability 19.906641 Å3
Polar Surface Area 48.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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