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

C14H10Cl2N4O2 — CID 170426724

IUPAC2-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2[nH]c(CO)c(-c3cn[nH]c3)c12
InChIInChI=1S/C14H10Cl2N4O2/c15-8-3-10(22-2-1-17)12-11(7-4-18-19-5-7)9(6-21)20-14(12)13(8)16/h3-5,20-21H,2,6H2,(H,18,19)
InChIKeyJKMIJFNFILIGEN-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.26
Rot. Bonds4

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

2-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile (PubChem CID 170426724) has the molecular formula C14H10Cl2N4O2 and a molecular weight of 337.17 g/mol. Its IUPAC name is 2-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile
PubChem CID170426724
Molecular FormulaC14H10Cl2N4O2
Molecular Weight337.17 g/mol
Exact Mass336.02
IUPAC Name2-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2[nH]c(CO)c(-c3cn[nH]c3)c12
InChIInChI=1S/C14H10Cl2N4O2/c15-8-3-10(22-2-1-17)12-11(7-4-18-19-5-7)9(6-21)20-14(12)13(8)16/h3-5,20-21H,2,6H2,(H,18,19)
InChIKeyJKMIJFNFILIGEN-UHFFFAOYSA-N
XLogP3.26
TPSA97.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile?
The IUPAC name of 2-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile (CID 170426724) is 2-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile is N#CCOc1cc(Cl)c(Cl)c2[nH]c(CO)c(-c3cn[nH]c3)c12.
What is the InChIKey of 2-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile?
The InChIKey is JKMIJFNFILIGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N4O2/c15-8-3-10(22-2-1-17)12-11(7-4-18-19-5-7)9(6-21)20-14(12)13(8)16/h3-5,20-21H,2,6H2,(H,18,19).
What are the key properties of 2-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile?
2-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile has a molecular weight of 337.17 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,7-dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile is sourced from PubChem (CID 170426724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).