2-[[6,7-dichloro-2-(1,4-dioxane-2-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile

C21H19Cl2N5O4 — CID 170426842

IUPAC2-[[6,7-dichloro-2-(1,4-dioxane-2-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)c1n2CCN(C(=O)C2COCCO2)C1
InChIInChI=1S/C21H19Cl2N5O4/c22-13-7-15(31-4-1-24)18-17(12-8-25-26-9-12)14-10-27(2-3-28(14)20(18)19(13)23)21(29)16-11-30-5-6-32-16/h7-9,16H,2-6,10-11H2,(H,25,26)
InChIKeyGEIUHPMSUYZOIW-UHFFFAOYSA-N
MW476.32 g/mol
LogP3.00
Rot. Bonds4

About 2-[[6,7-dichloro-2-(1,4-dioxane-2-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile

2-[[6,7-dichloro-2-(1,4-dioxane-2-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (PubChem CID 170426842) has the molecular formula C21H19Cl2N5O4 and a molecular weight of 476.32 g/mol. Its IUPAC name is 2-[[6,7-dichloro-2-(1,4-dioxane-2-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[6,7-dichloro-2-(1,4-dioxane-2-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
PubChem CID170426842
Molecular FormulaC21H19Cl2N5O4
Molecular Weight476.32 g/mol
Exact Mass475.08
IUPAC Name2-[[6,7-dichloro-2-(1,4-dioxane-2-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)c1n2CCN(C(=O)C2COCCO2)C1
InChIInChI=1S/C21H19Cl2N5O4/c22-13-7-15(31-4-1-24)18-17(12-8-25-26-9-12)14-10-27(2-3-28(14)20(18)19(13)23)21(29)16-11-30-5-6-32-16/h7-9,16H,2-6,10-11H2,(H,25,26)
InChIKeyGEIUHPMSUYZOIW-UHFFFAOYSA-N
XLogP3.00
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[6,7-dichloro-2-(1,4-dioxane-2-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dichloro-2-(1,4-dioxane-2-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The IUPAC name of 2-[[6,7-dichloro-2-(1,4-dioxane-2-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (CID 170426842) is 2-[[6,7-dichloro-2-(1,4-dioxane-2-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[6,7-dichloro-2-(1,4-dioxane-2-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[6,7-dichloro-2-(1,4-dioxane-2-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is N#CCOc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)c1n2CCN(C(=O)C2COCCO2)C1.
What is the InChIKey of 2-[[6,7-dichloro-2-(1,4-dioxane-2-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The InChIKey is GEIUHPMSUYZOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O4/c22-13-7-15(31-4-1-24)18-17(12-8-25-26-9-12)14-10-27(2-3-28(14)20(18)19(13)23)21(29)16-11-30-5-6-32-16/h7-9,16H,2-6,10-11H2,(H,25,26).
What are the key properties of 2-[[6,7-dichloro-2-(1,4-dioxane-2-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
2-[[6,7-dichloro-2-(1,4-dioxane-2-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile has a molecular weight of 476.32 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,7-dichloro-2-(1,4-dioxane-2-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is sourced from PubChem (CID 170426842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).