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2-(1-Cyanoethyl)indole

CAT: 0572-TRC-C980450-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C980450-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
76017-87-3
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
CC(C#N)c1cc2ccccc2[nH]1
Molecular Formula
C11 H10 N2
Molecular Weight
170.21
InChI
InChI=1S/C11H10N2/c1-8(7-12)11-6-9-4-2-3-5-10(9)13-11/h2-6,8,13H,1H3
Additionnal Information
IUPAC name: 2-(1H-indol-2-yl)propanenitrile
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

2-(1-Cyanoethyl)indole
CAS Number76017-87-3
PubChem CID4591210
IUPAC Name2-(1H-indol-2-yl)propanenitrile
Molecular FormulaC11H10N2
Molecular Weight170.21
XLogP2.4
Topological Polar Surface Area39.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity227
SMILES
CC(C#N)C1=CC2=CC=CC=C2N1
InChI
InChI=1S/C11H10N2/c1-8(7-12)11-6-9-4-2-3-5-10(9)13-11/h2-6,8,13H,1H3
InChIKey
UGPRHWJHDKGZJI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(1-Cyanoethyl)indole
CAS: 76017-87-3
CID: 4591210
Formula: C11H10N2
MW: 170.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight170.21
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass170.084398327
Monoisotopic Mass170.084398327
Topological Polar Surface Area39.6 Ų
Heavy Atom Count13
Formal Charge0
Complexity227
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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