2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)indol-4-yl]oxyacetonitrile

C17H13Cl2N7O2 — CID 170427859

IUPAC2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)indol-4-yl]oxyacetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)cn2-c1cn(CCO)nn1
InChIInChI=1S/C17H13Cl2N7O2/c18-12-5-13(28-4-1-20)15-11(10-6-21-22-7-10)8-26(17(15)16(12)19)14-9-25(2-3-27)24-23-14/h5-9,27H,2-4H2,(H,21,22)
InChIKeyMSSJCZCZDYBULL-UHFFFAOYSA-N
MW418.24 g/mol
LogP2.81
Rot. Bonds6

About 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)indol-4-yl]oxyacetonitrile

2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)indol-4-yl]oxyacetonitrile (PubChem CID 170427859) has the molecular formula C17H13Cl2N7O2 and a molecular weight of 418.24 g/mol. Its IUPAC name is 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)indol-4-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)indol-4-yl]oxyacetonitrile
PubChem CID170427859
Molecular FormulaC17H13Cl2N7O2
Molecular Weight418.24 g/mol
Exact Mass417.05
IUPAC Name2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)indol-4-yl]oxyacetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)cn2-c1cn(CCO)nn1
InChIInChI=1S/C17H13Cl2N7O2/c18-12-5-13(28-4-1-20)15-11(10-6-21-22-7-10)8-26(17(15)16(12)19)14-9-25(2-3-27)24-23-14/h5-9,27H,2-4H2,(H,21,22)
InChIKeyMSSJCZCZDYBULL-UHFFFAOYSA-N
XLogP2.81
TPSA117.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

US20230391786, Example 100
CID 170426615
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CID 170426666
US20230391786, Example 340
CID 170426724
US20230391786, Example 280
CID 170426871
US20230391786, Example 88
CID 170426894
US20230391786, Example 283
CID 170426915
US20230391786, Example 89
CID 170426933
US20230391786, Example 193
CID 170426941
US20230391786, Example 232
CID 170427005
US20230391786, Example 91
CID 170427073
US20230391786, Example 287
CID 170427078
US20230391786, Example 90
CID 170427125

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)indol-4-yl]oxyacetonitrile?
The IUPAC name of 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)indol-4-yl]oxyacetonitrile (CID 170427859) is 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)indol-4-yl]oxyacetonitrile.
What is the SMILES notation for 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)indol-4-yl]oxyacetonitrile?
The canonical SMILES for 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)indol-4-yl]oxyacetonitrile is N#CCOc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)cn2-c1cn(CCO)nn1.
What is the InChIKey of 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)indol-4-yl]oxyacetonitrile?
The InChIKey is MSSJCZCZDYBULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N7O2/c18-12-5-13(28-4-1-20)15-11(10-6-21-22-7-10)8-26(17(15)16(12)19)14-9-25(2-3-27)24-23-14/h5-9,27H,2-4H2,(H,21,22).
What are the key properties of 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)indol-4-yl]oxyacetonitrile?
2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)indol-4-yl]oxyacetonitrile has a molecular weight of 418.24 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)indol-4-yl]oxyacetonitrile is sourced from PubChem (CID 170427859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).