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4414-81-7 molecular structure
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3-(3-methyl-1H-indol-1-yl)propanenitrile

ChemBase ID: 86027
Molecular Formular: C12H12N2
Molecular Mass: 184.23708
Monoisotopic Mass: 184.10004839
SMILES and InChIs

SMILES:
n1(cc(c2c1cccc2)C)CCC#N
Canonical SMILES:
N#CCCn1cc(c2c1cccc2)C
InChI:
InChI=1S/C12H12N2/c1-10-9-14(8-4-7-13)12-6-3-2-5-11(10)12/h2-3,5-6,9H,4,8H2,1H3
InChIKey:
RGVHVYXPVVRNAJ-UHFFFAOYSA-N

Cite this record

CBID:86027 http://www.chembase.cn/molecule-86027.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-methyl-1H-indol-1-yl)propanenitrile
IUPAC Traditional name
3-(3-methylindol-1-yl)propanenitrile
Synonyms
3-(3-methyl-1H-indol-1-yl)propanenitrile
CAS Number
4414-81-7
MDL Number
MFCD00052087
PubChem SID
162073143
PubChem CID
2797175

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR29132 external link Add to cart Please log in.
Data Source Data ID
PubChem 2797175 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.58205  LogD (pH = 7.4) 2.58205 
Log P 2.58205  Molar Refractivity 56.8457 cm3
Polarizability 22.72632 Å3 Polar Surface Area 28.72 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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