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N-Pentylindole-d11

CAT: 0572-TRC-P280202-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P280202-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1346603-11-9
Synonyms
1-Pentylindole-d11; 1-Pentyl-1H-indole-d11
Hazard Statement
No Data Available; UN number: UN2810; Packing Group: III
Smiles
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])n1ccc2ccccc12
Molecular Formula
C13H6D11N
Molecular Weight
198.35
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

N-Pentylindole-d11
CAS Number1346603-11-9
PubChem CID71751510
IUPAC Name1-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)indole
Molecular FormulaC13H17N
Molecular Weight198.35
XLogP4.4
Topological Polar Surface Area4.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count4
Heavy Atom Count14
Formal Charge0
Complexity167
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])N1C=CC2=CC=CC=C21
InChI
InChI=1S/C13H17N/c1-2-3-6-10-14-11-9-12-7-4-5-8-13(12)14/h4-5,7-9,11H,2-3,6,10H2,1H3/i1D3,2D2,3D2,6D2,10D2
InChIKey
QWLCOOAYMQWDPR-QMUKGJFHSA-N
Chemical Structure
2D Structure
2D structure of N-Pentylindole-d11
CAS: 1346603-11-9
CID: 71751510
Formula: C13H17N
MW: 198.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight198.35
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count4
Exact Mass198.205143752
Monoisotopic Mass198.205143752
Topological Polar Surface Area4.9 Ų
Heavy Atom Count14
Formal Charge0
Complexity167
Isotope Atom Count11
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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