2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propanenitrile

C14H10Cl2N4O — CID 170427277

IUPAC2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propanenitrile
SMILESCC(C#N)Oc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12
InChIInChI=1S/C14H10Cl2N4O/c1-7(3-17)21-11-2-10(15)13(16)14-12(11)9(6-18-14)8-4-19-20-5-8/h2,4-7,18H,1H3,(H,19,20)
InChIKeyZSIQJYOUJYMVRK-UHFFFAOYSA-N
MW321.17 g/mol
LogP4.16
Rot. Bonds3

About 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propanenitrile

2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propanenitrile (PubChem CID 170427277) has the molecular formula C14H10Cl2N4O and a molecular weight of 321.17 g/mol. Its IUPAC name is 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propanenitrile.

Molecular Properties

Compound Name2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propanenitrile
PubChem CID170427277
Molecular FormulaC14H10Cl2N4O
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propanenitrile
SMILESCC(C#N)Oc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12
InChIInChI=1S/C14H10Cl2N4O/c1-7(3-17)21-11-2-10(15)13(16)14-12(11)9(6-18-14)8-4-19-20-5-8/h2,4-7,18H,1H3,(H,19,20)
InChIKeyZSIQJYOUJYMVRK-UHFFFAOYSA-N
XLogP4.16
TPSA77.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

US20230391786, Example 70
CID 170426739
US20230391786, Example 183
CID 170426826
US20230391786, Example 126
CID 170426882
US20230391786, Example 184
CID 170426899
US20230391786, Example 71
CID 170427890
US20230391786, Example 100
CID 170426615
US20230391786, Example 348
CID 170426666
US20230391786, Example 207
CID 170426667
US20230391786, Example 113
CID 170426668
US20230391786, Example 202
CID 170426677
US20230391786, Example 340
CID 170426724
US20230391786, Example 338
CID 170426775

Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propanenitrile?
The IUPAC name of 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propanenitrile (CID 170427277) is 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propanenitrile.
What is the SMILES notation for 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propanenitrile?
The canonical SMILES for 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propanenitrile is CC(C#N)Oc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12.
What is the InChIKey of 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propanenitrile?
The InChIKey is ZSIQJYOUJYMVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N4O/c1-7(3-17)21-11-2-10(15)13(16)14-12(11)9(6-18-14)8-4-19-20-5-8/h2,4-7,18H,1H3,(H,19,20).
What are the key properties of 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propanenitrile?
2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propanenitrile has a molecular weight of 321.17 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]propanenitrile is sourced from PubChem (CID 170427277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).