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

C18H16Cl2N6O — CID 170426980

IUPAC2-[[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile
SMILESCC(=O)N1CCn2c(c(-c3cn[nH]c3)c3c(NCC#N)cc(Cl)c(Cl)c32)C1
InChIInChI=1S/C18H16Cl2N6O/c1-10(27)25-4-5-26-14(9-25)15(11-7-23-24-8-11)16-13(22-3-2-21)6-12(19)17(20)18(16)26/h6-8,22H,3-5,9H2,1H3,(H,23,24)
InChIKeyQMADTPTXVCWADC-UHFFFAOYSA-N
MW403.27 g/mol
LogP3.64
Rot. Bonds3

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

2-[[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile (PubChem CID 170426980) has the molecular formula C18H16Cl2N6O and a molecular weight of 403.27 g/mol. Its IUPAC name is 2-[[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile
PubChem CID170426980
Molecular FormulaC18H16Cl2N6O
Molecular Weight403.27 g/mol
Exact Mass402.08
IUPAC Name2-[[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile
SMILESCC(=O)N1CCn2c(c(-c3cn[nH]c3)c3c(NCC#N)cc(Cl)c(Cl)c32)C1
InChIInChI=1S/C18H16Cl2N6O/c1-10(27)25-4-5-26-14(9-25)15(11-7-23-24-8-11)16-13(22-3-2-21)6-12(19)17(20)18(16)26/h6-8,22H,3-5,9H2,1H3,(H,23,24)
InChIKeyQMADTPTXVCWADC-UHFFFAOYSA-N
XLogP3.64
TPSA89.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 123
CID 170426818
US20230391786, Example 256
CID 170426856
US20230391786, Example 272
CID 170426886
US20230391786, Example 251
CID 170427009
US20230391786, Example 275
CID 170427041

Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile?
The IUPAC name of 2-[[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile (CID 170426980) is 2-[[2-acetyl-6,7-dichloro-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-[[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile?
The canonical SMILES for 2-[[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile is CC(=O)N1CCn2c(c(-c3cn[nH]c3)c3c(NCC#N)cc(Cl)c(Cl)c32)C1.
What is the InChIKey of 2-[[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile?
The InChIKey is QMADTPTXVCWADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N6O/c1-10(27)25-4-5-26-14(9-25)15(11-7-23-24-8-11)16-13(22-3-2-21)6-12(19)17(20)18(16)26/h6-8,22H,3-5,9H2,1H3,(H,23,24).
What are the key properties of 2-[[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile?
2-[[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile has a molecular weight of 403.27 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile is sourced from PubChem (CID 170426980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).