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80531-13-1 molecular structure
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1-benzyl-1H-indole-5-carbonitrile

ChemBase ID: 58709
Molecular Formular: C16H12N2
Molecular Mass: 232.27988
Monoisotopic Mass: 232.10004839
SMILES and InChIs

SMILES:
c1(ccc2c(c1)ccn2Cc1ccccc1)C#N
Canonical SMILES:
N#Cc1ccc2c(c1)ccn2Cc1ccccc1
InChI:
InChI=1S/C16H12N2/c17-11-14-6-7-16-15(10-14)8-9-18(16)12-13-4-2-1-3-5-13/h1-10H,12H2
InChIKey:
XZCSETGZSGBGCI-UHFFFAOYSA-N

Cite this record

CBID:58709 http://www.chembase.cn/molecule-58709.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-1H-indole-5-carbonitrile
IUPAC Traditional name
1-benzylindole-5-carbonitrile
Synonyms
1-Benzyl-1H-indole-5-carbonitrile
CAS Number
80531-13-1
MDL Number
MFCD15200964
PubChem SID
162063472
PubChem CID
16114683

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16114683 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8762531  LogD (pH = 7.4) 3.8762531 
Log P 3.8762531  Molar Refractivity 72.3754 cm3
Polarizability 28.834372 Å3 Polar Surface Area 28.72 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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