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3-Methylindole

CAT: 0926-FM10897-02Size: 250 gDry Ice: NoHazardous: No
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CAT#:0926-FM10897-02Size:250 g
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CAS Number
83-34-1
MDL Number
MFCD00005627
Smiles
CC1=CNC2=CC=CC=C12
Molecular Formula
C9H9N
Molecular Weight
131.17 g/mol
Controlled
No

Chemical Information

Skatole

Skatole is a methylindole carrying a methyl substituent at position 3. It is produced during the anoxic metabolism of L-tryptophan in the mammalian digestive tract. It has a role as a mammalian metabolite and a human metabolite.

CAS Number83-34-1
PubChem CID6736
IUPAC Name3-methyl-1H-indole
Molecular FormulaC9H9N
Molecular Weight131.17
XLogP2.6
Topological Polar Surface Area15.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity122
SMILES
CC1=CNC2=CC=CC=C12
InChI
InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
InChIKey
ZFRKQXVRDFCRJG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Skatole
CAS: 83-34-1
CID: 6736
Formula: C9H9N
MW: 131.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight131.17
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Exact Mass131.073499291
Monoisotopic Mass131.073499291
Topological Polar Surface Area15.8 Ų
Heavy Atom Count10
Formal Charge0
Complexity122
Isotope Atom Count0
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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Alternative Products

CatalogName
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