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

C13H8Cl2N4O — CID 170427503

IUPAC2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12
InChIInChI=1S/C13H8Cl2N4O/c14-9-3-10(20-2-1-16)11-8(7-4-18-19-5-7)6-17-13(11)12(9)15/h3-6,17H,2H2,(H,18,19)
InChIKeyRSESTYGAEMLBTJ-UHFFFAOYSA-N
MW307.14 g/mol
LogP3.77
Rot. Bonds3

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

2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile (PubChem CID 170427503) has the molecular formula C13H8Cl2N4O and a molecular weight of 307.14 g/mol. Its IUPAC name is 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile
PubChem CID170427503
Molecular FormulaC13H8Cl2N4O
Molecular Weight307.14 g/mol
Exact Mass306.01
IUPAC Name2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12
InChIInChI=1S/C13H8Cl2N4O/c14-9-3-10(20-2-1-16)11-8(7-4-18-19-5-7)6-17-13(11)12(9)15/h3-6,17H,2H2,(H,18,19)
InChIKeyRSESTYGAEMLBTJ-UHFFFAOYSA-N
XLogP3.77
TPSA77.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]-2-methylpropan-1-ol
CID 170427341
[2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]cyclopropyl]methanol
CID 170427533
6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indole
CID 170427328
2-[(6-chloro-7-fluoro-3-imidazol-1-yl-1H-indol-4-yl)oxy]acetonitrile
CID 170427936
2-[(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)oxy]acetonitrile
CID 171774921
2-[[(1R)-7,8-dichloro-1-methyl-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]oxy]acetonitrile
CID 171775037
2-(2,5-dichlorophenoxy)acetonitrile
CID 3361196
4-(1H-pyrazol-4-yl)-1H-pyrazole
CID 2422340
4-[3,6,8-tris(1H-pyrazol-4-yl)pyren-1-yl]-1H-pyrazole
CID 156698831
2-[[7,8-dichloro-3-(hydroxymethyl)-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile;ethane
CID 170610309
2-(2-chloro-5-fluorophenoxy)acetonitrile
CID 91656530
3-chloro-2-methyl-5-(1H-pyrazol-4-yl)pyridine
CID 118358480

Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile?
The IUPAC name of 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile (CID 170427503) is 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile is N#CCOc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12.
What is the InChIKey of 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile?
The InChIKey is RSESTYGAEMLBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N4O/c14-9-3-10(20-2-1-16)11-8(7-4-18-19-5-7)6-17-13(11)12(9)15/h3-6,17H,2H2,(H,18,19).
What are the key properties of 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile?
2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile has a molecular weight of 307.14 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]acetonitrile is sourced from PubChem (CID 170427503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).