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

C22H21Cl2N7O3 — CID 170426479

IUPAC2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]oxyacetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2c1c(-c1cnn(C3CCCCO3)c1)cn2-c1cn(CCO)nn1
InChIInChI=1S/C22H21Cl2N7O3/c23-16-9-17(33-8-4-25)20-15(14-10-26-31(11-14)19-3-1-2-7-34-19)12-30(22(20)21(16)24)18-13-29(5-6-32)28-27-18/h9-13,19,32H,1-3,5-8H2
InChIKeyHEPPOPHMSRQGKZ-UHFFFAOYSA-N
MW502.36 g/mol
LogP3.99
Rot. Bonds7

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

2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]oxyacetonitrile (PubChem CID 170426479) has the molecular formula C22H21Cl2N7O3 and a molecular weight of 502.36 g/mol. Its IUPAC name is 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]oxyacetonitrile
PubChem CID170426479
Molecular FormulaC22H21Cl2N7O3
Molecular Weight502.36 g/mol
Exact Mass501.11
IUPAC Name2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]oxyacetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2c1c(-c1cnn(C3CCCCO3)c1)cn2-c1cn(CCO)nn1
InChIInChI=1S/C22H21Cl2N7O3/c23-16-9-17(33-8-4-25)20-15(14-10-26-31(11-14)19-3-1-2-7-34-19)12-30(22(20)21(16)24)18-13-29(5-6-32)28-27-18/h9-13,19,32H,1-3,5-8H2
InChIKeyHEPPOPHMSRQGKZ-UHFFFAOYSA-N
XLogP3.99
TPSA115.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]oxyacetonitrile?
The IUPAC name of 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) is 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-[1-(oxan-2-yl)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-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]oxyacetonitrile?
The canonical SMILES for 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]oxyacetonitrile is N#CCOc1cc(Cl)c(Cl)c2c1c(-c1cnn(C3CCCCO3)c1)cn2-c1cn(CCO)nn1.
What is the InChIKey of 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]oxyacetonitrile?
The InChIKey is HEPPOPHMSRQGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N7O3/c23-16-9-17(33-8-4-25)20-15(14-10-26-31(11-14)19-3-1-2-7-34-19)12-30(22(20)21(16)24)18-13-29(5-6-32)28-27-18/h9-13,19,32H,1-3,5-8H2.
What are the key properties of 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]oxyacetonitrile?
2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]oxyacetonitrile has a molecular weight of 502.36 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]oxyacetonitrile is sourced from PubChem (CID 170426479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).