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

C18H16Cl2N6O2 — CID 170427596

IUPAC2-[[6,7-dichloro-2-(2-hydroxyacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile
SMILESN#CCNc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)c1n2CCN(C(=O)CO)C1
InChIInChI=1S/C18H16Cl2N6O2/c19-11-5-12(22-2-1-21)16-15(10-6-23-24-7-10)13-8-25(14(28)9-27)3-4-26(13)18(16)17(11)20/h5-7,22,27H,2-4,8-9H2,(H,23,24)
InChIKeyNUYGHCYOYNFQJM-UHFFFAOYSA-N
MW419.27 g/mol
LogP2.61
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]amino]acetonitrile

2-[[6,7-dichloro-2-(2-hydroxyacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile (PubChem CID 170427596) has the molecular formula C18H16Cl2N6O2 and a molecular weight of 419.27 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]amino]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]amino]acetonitrile
PubChem CID170427596
Molecular FormulaC18H16Cl2N6O2
Molecular Weight419.27 g/mol
Exact Mass418.07
IUPAC Name2-[[6,7-dichloro-2-(2-hydroxyacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile
SMILESN#CCNc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)c1n2CCN(C(=O)CO)C1
InChIInChI=1S/C18H16Cl2N6O2/c19-11-5-12(22-2-1-21)16-15(10-6-23-24-7-10)13-8-25(14(28)9-27)3-4-26(13)18(16)17(11)20/h5-7,22,27H,2-4,8-9H2,(H,23,24)
InChIKeyNUYGHCYOYNFQJM-UHFFFAOYSA-N
XLogP2.61
TPSA109.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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

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Related Compounds

1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
CID 138393371
cGAS inhibitor TDI007635
CID 139387817
1-(6,7-Dichloro-9-(1-methyl-1H-pyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)-2-hydroxyethanone
CID 139388865
US20230391786, Example 274
CID 170426644
US20230391786, Example 273
CID 170426661
US20230391786, Example 170
CID 170426687
US20230391786, Example 276
CID 170426803
US20230391786, Example 256
CID 170426856
US20230391786, Example 272
CID 170426886
US20230391786, Example 225
CID 170426951
US20230391786, Example 251
CID 170427009
US20230391786, Example 275
CID 170427041

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]amino]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]amino]acetonitrile (CID 170427596) is 2-[[6,7-dichloro-2-(2-hydroxyacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]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]amino]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]amino]acetonitrile is N#CCNc1cc(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]amino]acetonitrile?
The InChIKey is NUYGHCYOYNFQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N6O2/c19-11-5-12(22-2-1-21)16-15(10-6-23-24-7-10)13-8-25(14(28)9-27)3-4-26(13)18(16)17(11)20/h5-7,22,27H,2-4,8-9H2,(H,23,24).
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]amino]acetonitrile?
2-[[6,7-dichloro-2-(2-hydroxyacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile has a molecular weight of 419.27 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 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]amino]acetonitrile is sourced from PubChem (CID 170427596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).