2-[[6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile

C13H8ClFN4O — CID 170426739

IUPAC2-[[6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(F)c2[nH]cc(-c3cn[nH]c3)c12
InChIInChI=1S/C13H8ClFN4O/c14-9-3-10(20-2-1-16)11-8(7-4-18-19-5-7)6-17-13(11)12(9)15/h3-6,17H,2H2,(H,18,19)
InChIKeyKKBVTYIKLUMHPV-UHFFFAOYSA-N
MW290.69 g/mol
LogP3.25
Rot. Bonds3

About 2-[[6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile

2-[[6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile (PubChem CID 170426739) has the molecular formula C13H8ClFN4O and a molecular weight of 290.69 g/mol. Its IUPAC name is 2-[[6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile
PubChem CID170426739
Molecular FormulaC13H8ClFN4O
Molecular Weight290.69 g/mol
Exact Mass290.04
IUPAC Name2-[[6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(F)c2[nH]cc(-c3cn[nH]c3)c12
InChIInChI=1S/C13H8ClFN4O/c14-9-3-10(20-2-1-16)11-8(7-4-18-19-5-7)6-17-13(11)12(9)15/h3-6,17H,2H2,(H,18,19)
InChIKeyKKBVTYIKLUMHPV-UHFFFAOYSA-N
XLogP3.25
TPSA77.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.69
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile?
The IUPAC name of 2-[[6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile (CID 170426739) is 2-[[6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile is N#CCOc1cc(Cl)c(F)c2[nH]cc(-c3cn[nH]c3)c12.
What is the InChIKey of 2-[[6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile?
The InChIKey is KKBVTYIKLUMHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN4O/c14-9-3-10(20-2-1-16)11-8(7-4-18-19-5-7)6-17-13(11)12(9)15/h3-6,17H,2H2,(H,18,19).
What are the key properties of 2-[[6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile?
2-[[6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile has a molecular weight of 290.69 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile is sourced from PubChem (CID 170426739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).