1-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]azetidin-1-yl]ethanone

C20H19Cl2N5O2 — CID 170427044

IUPAC1-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(C(=O)N2CCn3c(c(-c4cn[nH]c4)c4ccc(Cl)c(Cl)c43)C2)C1
InChIInChI=1S/C20H19Cl2N5O2/c1-11(28)26-8-13(9-26)20(29)25-4-5-27-16(10-25)17(12-6-23-24-7-12)14-2-3-15(21)18(22)19(14)27/h2-3,6-7,13H,4-5,8-10H2,1H3,(H,23,24)
InChIKeyVUXQUMZLPJYBQI-UHFFFAOYSA-N
MW432.31 g/mol
LogP3.16
Rot. Bonds2

About 1-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]azetidin-1-yl]ethanone

1-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]azetidin-1-yl]ethanone (PubChem CID 170427044) has the molecular formula C20H19Cl2N5O2 and a molecular weight of 432.31 g/mol. Its IUPAC name is 1-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]azetidin-1-yl]ethanone
PubChem CID170427044
Molecular FormulaC20H19Cl2N5O2
Molecular Weight432.31 g/mol
Exact Mass431.09
IUPAC Name1-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(C(=O)N2CCn3c(c(-c4cn[nH]c4)c4ccc(Cl)c(Cl)c43)C2)C1
InChIInChI=1S/C20H19Cl2N5O2/c1-11(28)26-8-13(9-26)20(29)25-4-5-27-16(10-25)17(12-6-23-24-7-12)14-2-3-15(21)18(22)19(14)27/h2-3,6-7,13H,4-5,8-10H2,1H3,(H,23,24)
InChIKeyVUXQUMZLPJYBQI-UHFFFAOYSA-N
XLogP3.16
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]azetidin-1-yl]ethanone 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
US20230391786, Example 276
CID 170426803
US20230391786, Example 256
CID 170426856
US20230391786, Example 272
CID 170426886
US20230391786, Example 275
CID 170427041
US20230391786, Example 263
CID 170427235
N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide
CID 166626547
2-Amino-1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone
CID 166627122
2-amino-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]acetamide
CID 166627819
1-[6,7-Dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-(methylamino)ethanone
CID 166631177
tert-butyl N-[1-[[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 166634846

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]azetidin-1-yl]ethanone (CID 170427044) is 1-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]azetidin-1-yl]ethanone is CC(=O)N1CC(C(=O)N2CCn3c(c(-c4cn[nH]c4)c4ccc(Cl)c(Cl)c43)C2)C1.
What is the InChIKey of 1-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]azetidin-1-yl]ethanone?
The InChIKey is VUXQUMZLPJYBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O2/c1-11(28)26-8-13(9-26)20(29)25-4-5-27-16(10-25)17(12-6-23-24-7-12)14-2-3-15(21)18(22)19(14)27/h2-3,6-7,13H,4-5,8-10H2,1H3,(H,23,24).
What are the key properties of 1-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]azetidin-1-yl]ethanone?
1-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]azetidin-1-yl]ethanone has a molecular weight of 432.31 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 170427044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).