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

C18H15Cl2N5O3 — CID 170426933

IUPAC2-[[6,7-dichloro-2-(2-hydroxyacetyl)-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)CO)C1
InChIInChI=1S/C18H15Cl2N5O3/c19-11-5-13(28-4-1-21)16-15(10-6-22-23-7-10)12-8-24(14(27)9-26)2-3-25(12)18(16)17(11)20/h5-7,26H,2-4,8-9H2,(H,22,23)
InChIKeyYBTXPCAHNVUHPB-UHFFFAOYSA-N
MW420.26 g/mol
LogP2.58
Rot. Bonds4

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

2-[[6,7-dichloro-2-(2-hydroxyacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (PubChem CID 170426933) has the molecular formula C18H15Cl2N5O3 and a molecular weight of 420.26 g/mol. Its IUPAC name is 2-[[6,7-dichloro-2-(2-hydroxyacetyl)-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-(2-hydroxyacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
PubChem CID170426933
Molecular FormulaC18H15Cl2N5O3
Molecular Weight420.26 g/mol
Exact Mass419.06
IUPAC Name2-[[6,7-dichloro-2-(2-hydroxyacetyl)-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)CO)C1
InChIInChI=1S/C18H15Cl2N5O3/c19-11-5-13(28-4-1-21)16-15(10-6-22-23-7-10)12-8-24(14(27)9-26)2-3-25(12)18(16)17(11)20/h5-7,26H,2-4,8-9H2,(H,22,23)
InChIKeyYBTXPCAHNVUHPB-UHFFFAOYSA-N
XLogP2.58
TPSA107.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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CID 170426826
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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
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CID 170426775
US20230391786, Example 288
CID 170426842
US20230391786, Example 142
CID 170426862

Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dichloro-2-(2-hydroxyacetyl)-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-(2-hydroxyacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (CID 170426933) is 2-[[6,7-dichloro-2-(2-hydroxyacetyl)-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-(2-hydroxyacetyl)-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-(2-hydroxyacetyl)-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)CO)C1.
What is the InChIKey of 2-[[6,7-dichloro-2-(2-hydroxyacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The InChIKey is YBTXPCAHNVUHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5O3/c19-11-5-13(28-4-1-21)16-15(10-6-22-23-7-10)12-8-24(14(27)9-26)2-3-25(12)18(16)17(11)20/h5-7,26H,2-4,8-9H2,(H,22,23).
What are the key properties of 2-[[6,7-dichloro-2-(2-hydroxyacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
2-[[6,7-dichloro-2-(2-hydroxyacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile has a molecular weight of 420.26 g/mol, XLogP of 2.58, 4 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-(2-hydroxyacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is sourced from PubChem (CID 170426933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).