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

C18H16ClFN4O2 — CID 170427113

IUPAC2-[[6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(F)c2[nH]cc(-c3cnn(C4CCCCO4)c3)c12
InChIInChI=1S/C18H16ClFN4O2/c19-13-7-14(25-6-4-21)16-12(9-22-18(16)17(13)20)11-8-23-24(10-11)15-3-1-2-5-26-15/h7-10,15,22H,1-3,5-6H2
InChIKeyRBVVZSVOJXWYAI-UHFFFAOYSA-N
MW374.80 g/mol
LogP4.43
Rot. Bonds4

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

2-[[6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile (PubChem CID 170427113) has the molecular formula C18H16ClFN4O2 and a molecular weight of 374.80 g/mol. Its IUPAC name is 2-[[6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile
PubChem CID170427113
Molecular FormulaC18H16ClFN4O2
Molecular Weight374.80 g/mol
Exact Mass374.09
IUPAC Name2-[[6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(F)c2[nH]cc(-c3cnn(C4CCCCO4)c3)c12
InChIInChI=1S/C18H16ClFN4O2/c19-13-7-14(25-6-4-21)16-12(9-22-18(16)17(13)20)11-8-23-24(10-11)15-3-1-2-5-26-15/h7-10,15,22H,1-3,5-6H2
InChIKeyRBVVZSVOJXWYAI-UHFFFAOYSA-N
XLogP4.43
TPSA75.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

US20230391786, Example 70
CID 170426739
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CID 170426826
US20230391786, Example 126
CID 170426882
US20230391786, Example 184
CID 170426899
US20230391786, Example 71
CID 170427890
US20230391786, Example 100
CID 170426615
US20230391786, Example 207
CID 170426667
US20230391786, Example 202
CID 170426677
US20230391786, Example 280
CID 170426871
US20230391786, Example 88
CID 170426894
US20230391786, Example 193
CID 170426941
US20230391786, Example 153
CID 170426998

Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile?
The IUPAC name of 2-[[6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile (CID 170427113) is 2-[[6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile is N#CCOc1cc(Cl)c(F)c2[nH]cc(-c3cnn(C4CCCCO4)c3)c12.
What is the InChIKey of 2-[[6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile?
The InChIKey is RBVVZSVOJXWYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O2/c19-13-7-14(25-6-4-21)16-12(9-22-18(16)17(13)20)11-8-23-24(10-11)15-3-1-2-5-26-15/h7-10,15,22H,1-3,5-6H2.
What are the key properties of 2-[[6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile?
2-[[6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile has a molecular weight of 374.80 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile is sourced from PubChem (CID 170427113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).