2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]oxyacetonitrile

C17H17Cl2N7O2 — CID 170795246

IUPAC2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]oxyacetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2c1c(C1CNNC1)cn2-c1cn(CCO)nn1
InChIInChI=1S/C17H17Cl2N7O2/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/h5,8-10,21-22,27H,2-4,6-7H2
InChIKeyYPOONHBDGALAFV-UHFFFAOYSA-N
MW422.28 g/mol
LogP1.61
Rot. Bonds6

About 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]oxyacetonitrile

2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]oxyacetonitrile (PubChem CID 170795246) has the molecular formula C17H17Cl2N7O2 and a molecular weight of 422.28 g/mol. Its IUPAC name is 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]oxyacetonitrile
PubChem CID170795246
Molecular FormulaC17H17Cl2N7O2
Molecular Weight422.28 g/mol
Exact Mass421.08
IUPAC Name2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]oxyacetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2c1c(C1CNNC1)cn2-c1cn(CCO)nn1
InChIInChI=1S/C17H17Cl2N7O2/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/h5,8-10,21-22,27H,2-4,6-7H2
InChIKeyYPOONHBDGALAFV-UHFFFAOYSA-N
XLogP1.61
TPSA112.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]oxyacetonitrile with MolForge

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Related Compounds

US20230391786, Example 347
CID 170427399
US20230391786, Example 152
CID 170795239
US20230391786, Example 161
CID 170795241
US20230391786, Example 204
CID 170795251
2-[6,7-Dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]oxyacetonitrile
CID 170426479
2-[3-Bromo-6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]indol-4-yl]oxyacetonitrile
CID 170426857
CID 170427791
CID 170427791
2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)indol-4-yl]oxyacetonitrile
CID 170427859
Tert-butyl-[2-[4-(6,7-dichloro-4-phenylmethoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane
CID 170550512
2-[1-[1-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6,7-dichloroindol-4-yl]oxyacetonitrile
CID 170550515
2-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-2-ium-4-yl)indol-4-yl]oxyacetonitrile
CID 170609913
2-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-4-yl]oxyacetonitrile
CID 170609914

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]oxyacetonitrile?
The IUPAC name of 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]oxyacetonitrile (CID 170795246) is 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]oxyacetonitrile.
What is the SMILES notation for 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]oxyacetonitrile?
The canonical SMILES for 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]oxyacetonitrile is N#CCOc1cc(Cl)c(Cl)c2c1c(C1CNNC1)cn2-c1cn(CCO)nn1.
What is the InChIKey of 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]oxyacetonitrile?
The InChIKey is YPOONHBDGALAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N7O2/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/h5,8-10,21-22,27H,2-4,6-7H2.
What are the key properties of 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]oxyacetonitrile?
2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]oxyacetonitrile has a molecular weight of 422.28 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]oxyacetonitrile is sourced from PubChem (CID 170795246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).