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

C19H18Cl2N4O3 — CID 170426844

IUPAC2-[[6,7-dichloro-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2[nH]c(CO)c(-c3cnn(C4CCCCO4)c3)c12
InChIInChI=1S/C19H18Cl2N4O3/c20-12-7-14(27-6-4-22)17-16(13(10-26)24-19(17)18(12)21)11-8-23-25(9-11)15-3-1-2-5-28-15/h7-9,15,24,26H,1-3,5-6,10H2
InChIKeyJXUPJTBPSZBJLH-UHFFFAOYSA-N
MW421.28 g/mol
LogP4.43
Rot. Bonds5

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

2-[[6,7-dichloro-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile (PubChem CID 170426844) has the molecular formula C19H18Cl2N4O3 and a molecular weight of 421.28 g/mol. Its IUPAC name is 2-[[6,7-dichloro-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[6,7-dichloro-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile
PubChem CID170426844
Molecular FormulaC19H18Cl2N4O3
Molecular Weight421.28 g/mol
Exact Mass420.08
IUPAC Name2-[[6,7-dichloro-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2[nH]c(CO)c(-c3cnn(C4CCCCO4)c3)c12
InChIInChI=1S/C19H18Cl2N4O3/c20-12-7-14(27-6-4-22)17-16(13(10-26)24-19(17)18(12)21)11-8-23-25(9-11)15-3-1-2-5-28-15/h7-9,15,24,26H,1-3,5-6,10H2
InChIKeyJXUPJTBPSZBJLH-UHFFFAOYSA-N
XLogP4.43
TPSA96.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[6,7-dichloro-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile with MolForge

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Related Compounds

US20230391786, Example 183
CID 170426826
US20230391786, Example 126
CID 170426882
US20230391786, Example 184
CID 170426899
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
US20230391786, Example 280
CID 170426871
US20230391786, Example 88
CID 170426894

Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dichloro-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile?
The IUPAC name of 2-[[6,7-dichloro-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile (CID 170426844) is 2-[[6,7-dichloro-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[6,7-dichloro-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[6,7-dichloro-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile is N#CCOc1cc(Cl)c(Cl)c2[nH]c(CO)c(-c3cnn(C4CCCCO4)c3)c12.
What is the InChIKey of 2-[[6,7-dichloro-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile?
The InChIKey is JXUPJTBPSZBJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O3/c20-12-7-14(27-6-4-22)17-16(13(10-26)24-19(17)18(12)21)11-8-23-25(9-11)15-3-1-2-5-28-15/h7-9,15,24,26H,1-3,5-6,10H2.
What are the key properties of 2-[[6,7-dichloro-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile?
2-[[6,7-dichloro-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile has a molecular weight of 421.28 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,7-dichloro-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile is sourced from PubChem (CID 170426844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).