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

C21H18Cl2N8O2 — CID 170427681

IUPAC2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[3-(1,2,4-triazol-1-yl)propanoyl]-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)CCn2cncn2)C1
InChIInChI=1S/C21H18Cl2N8O2/c22-14-7-16(33-6-2-24)19-18(13-8-26-27-9-13)15-10-29(4-5-31(15)21(19)20(14)23)17(32)1-3-30-12-25-11-28-30/h7-9,11-12H,1,3-6,10H2,(H,26,27)
InChIKeyZAOJCCGQKFYQPU-UHFFFAOYSA-N
MW485.34 g/mol
LogP3.26
Rot. Bonds6

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

2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (PubChem CID 170427681) has the molecular formula C21H18Cl2N8O2 and a molecular weight of 485.34 g/mol. Its IUPAC name is 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
PubChem CID170427681
Molecular FormulaC21H18Cl2N8O2
Molecular Weight485.34 g/mol
Exact Mass484.09
IUPAC Name2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[3-(1,2,4-triazol-1-yl)propanoyl]-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)CCn2cncn2)C1
InChIInChI=1S/C21H18Cl2N8O2/c22-14-7-16(33-6-2-24)19-18(13-8-26-27-9-13)15-10-29(4-5-31(15)21(19)20(14)23)17(32)1-3-30-12-25-11-28-30/h7-9,11-12H,1,3-6,10H2,(H,26,27)
InChIKeyZAOJCCGQKFYQPU-UHFFFAOYSA-N
XLogP3.26
TPSA117.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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US20230391786, Example 287
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Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The IUPAC name of 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (CID 170427681) is 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[3-(1,2,4-triazol-1-yl)propanoyl]-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)CCn2cncn2)C1.
What is the InChIKey of 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The InChIKey is ZAOJCCGQKFYQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N8O2/c22-14-7-16(33-6-2-24)19-18(13-8-26-27-9-13)15-10-29(4-5-31(15)21(19)20(14)23)17(32)1-3-30-12-25-11-28-30/h7-9,11-12H,1,3-6,10H2,(H,26,27).
What are the key properties of 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile has a molecular weight of 485.34 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is sourced from PubChem (CID 170427681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).