3-(5-fluoro-2,3-dimethylindol-1-yl)propanenitrile

C13H13FN2 — CID 12793100

IUPAC3-(5-fluoro-2,3-dimethylindol-1-yl)propanenitrile
SMILESCc1c(C)n(CCC#N)c2ccc(F)cc12
InChIInChI=1S/C13H13FN2/c1-9-10(2)16(7-3-6-15)13-5-4-11(14)8-12(9)13/h4-5,8H,3,7H2,1-2H3
InChIKeyQLTPABLQCRBPPJ-UHFFFAOYSA-N
MW216.26 g/mol
LogP3.31
Rot. Bonds2

About 3-(5-fluoro-2,3-dimethylindol-1-yl)propanenitrile

3-(5-fluoro-2,3-dimethylindol-1-yl)propanenitrile (PubChem CID 12793100) has the molecular formula C13H13FN2 and a molecular weight of 216.26 g/mol. Its IUPAC name is 3-(5-fluoro-2,3-dimethylindol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(5-fluoro-2,3-dimethylindol-1-yl)propanenitrile
PubChem CID12793100
Molecular FormulaC13H13FN2
Molecular Weight216.26 g/mol
Exact Mass216.11
IUPAC Name3-(5-fluoro-2,3-dimethylindol-1-yl)propanenitrile
SMILESCc1c(C)n(CCC#N)c2ccc(F)cc12
InChIInChI=1S/C13H13FN2/c1-9-10(2)16(7-3-6-15)13-5-4-11(14)8-12(9)13/h4-5,8H,3,7H2,1-2H3
InChIKeyQLTPABLQCRBPPJ-UHFFFAOYSA-N
XLogP3.31
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-5-fluoro-2-methylindol-1-yl)acetonitrile
CID 67150846
5-fluoro-2,3-dimethyl-1-(oxiran-2-ylmethyl)indole
CID 155782109
1-(5-fluoro-2,3-dimethylindol-1-yl)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 17028209
2-chloro-1-ethyl-5-fluoro-3-methylindole
CID 117127777
3-[2-[[ethyl(2-hydroxyethyl)amino]methyl]-5-fluorobenzimidazol-1-yl]propanenitrile
CID 82311505
5-fluoro-3-[(5-fluoro-1,2-dimethylindol-3-yl)methyl]-1,2-dimethylindole
CID 138981272
5,11-didodecyl-2-fluoro-8-methylindolo[3,2-b]carbazole
CID 67991343
2-(5-fluoro-1-methylbenzimidazol-2-yl)acetonitrile
CID 82332311
5-fluoro-3-isocyanato-1,2-dimethylindole
CID 83916312
2-(3-fluorocarbazol-9-yl)ethanol
CID 90309942
3-[2-[(4-fluorophenyl)methyl]-6-methylimidazo[4,5-b]pyridin-3-yl]propanenitrile
CID 82143536
N-[[2,3-dimethyl-1-(3-methylbut-3-enyl)indol-5-yl]methyl]propan-1-amine
CID 114476978

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2,3-dimethylindol-1-yl)propanenitrile?
The IUPAC name of 3-(5-fluoro-2,3-dimethylindol-1-yl)propanenitrile (CID 12793100) is 3-(5-fluoro-2,3-dimethylindol-1-yl)propanenitrile.
What is the SMILES notation for 3-(5-fluoro-2,3-dimethylindol-1-yl)propanenitrile?
The canonical SMILES for 3-(5-fluoro-2,3-dimethylindol-1-yl)propanenitrile is Cc1c(C)n(CCC#N)c2ccc(F)cc12.
What is the InChIKey of 3-(5-fluoro-2,3-dimethylindol-1-yl)propanenitrile?
The InChIKey is QLTPABLQCRBPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2/c1-9-10(2)16(7-3-6-15)13-5-4-11(14)8-12(9)13/h4-5,8H,3,7H2,1-2H3.
What are the key properties of 3-(5-fluoro-2,3-dimethylindol-1-yl)propanenitrile?
3-(5-fluoro-2,3-dimethylindol-1-yl)propanenitrile has a molecular weight of 216.26 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2,3-dimethylindol-1-yl)propanenitrile is sourced from PubChem (CID 12793100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).