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

C14H10BrCl2N5O2 — CID 170426857

IUPAC2-[3-bromo-6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]indol-4-yl]oxyacetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2c1c(Br)cn2-c1cn(CCO)nn1
InChIInChI=1S/C14H10BrCl2N5O2/c15-8-6-22(11-7-21(2-3-23)20-19-11)14-12(8)10(24-4-1-18)5-9(16)13(14)17/h5-7,23H,2-4H2
InChIKeyCTMSLBUMYSCOFW-UHFFFAOYSA-N
MW431.08 g/mol
LogP3.19
Rot. Bonds5

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

2-[3-bromo-6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]indol-4-yl]oxyacetonitrile (PubChem CID 170426857) has the molecular formula C14H10BrCl2N5O2 and a molecular weight of 431.08 g/mol. Its IUPAC name is 2-[3-bromo-6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]indol-4-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[3-bromo-6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]indol-4-yl]oxyacetonitrile
PubChem CID170426857
Molecular FormulaC14H10BrCl2N5O2
Molecular Weight431.08 g/mol
Exact Mass428.94
IUPAC Name2-[3-bromo-6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]indol-4-yl]oxyacetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2c1c(Br)cn2-c1cn(CCO)nn1
InChIInChI=1S/C14H10BrCl2N5O2/c15-8-6-22(11-7-21(2-3-23)20-19-11)14-12(8)10(24-4-1-18)5-9(16)13(14)17/h5-7,23H,2-4H2
InChIKeyCTMSLBUMYSCOFW-UHFFFAOYSA-N
XLogP3.19
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.08
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US20230391786, Example 197
CID 170795246
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-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)indol-4-yl]oxyacetonitrile
CID 170427859
1-[1-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6,7-dichloroindol-4-ol
CID 170550480
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]indol-4-yl]oxyacetonitrile?
The IUPAC name of 2-[3-bromo-6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]indol-4-yl]oxyacetonitrile (CID 170426857) is 2-[3-bromo-6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]indol-4-yl]oxyacetonitrile.
What is the SMILES notation for 2-[3-bromo-6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]indol-4-yl]oxyacetonitrile?
The canonical SMILES for 2-[3-bromo-6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]indol-4-yl]oxyacetonitrile is N#CCOc1cc(Cl)c(Cl)c2c1c(Br)cn2-c1cn(CCO)nn1.
What is the InChIKey of 2-[3-bromo-6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]indol-4-yl]oxyacetonitrile?
The InChIKey is CTMSLBUMYSCOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl2N5O2/c15-8-6-22(11-7-21(2-3-23)20-19-11)14-12(8)10(24-4-1-18)5-9(16)13(14)17/h5-7,23H,2-4H2.
What are the key properties of 2-[3-bromo-6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]indol-4-yl]oxyacetonitrile?
2-[3-bromo-6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]indol-4-yl]oxyacetonitrile has a molecular weight of 431.08 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]indol-4-yl]oxyacetonitrile is sourced from PubChem (CID 170426857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).