1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-(methylamino)ethanone

C18H19Cl2N5O — CID 166631177

IUPAC1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)cc(-c4ccn(C)n4)c3c2C1
InChIInChI=1S/C18H19Cl2N5O/c1-21-8-15(26)25-6-4-13-11(9-25)16-10(14-3-5-24(2)23-14)7-12(19)17(20)18(16)22-13/h3,5,7,21-22H,4,6,8-9H2,1-2H3
InChIKeyFXYAFKZPUXSIIR-UHFFFAOYSA-N
MW392.29 g/mol
LogP2.98
Rot. Bonds3

About 1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-(methylamino)ethanone

1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-(methylamino)ethanone (PubChem CID 166631177) has the molecular formula C18H19Cl2N5O and a molecular weight of 392.29 g/mol. Its IUPAC name is 1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-(methylamino)ethanone
PubChem CID166631177
Molecular FormulaC18H19Cl2N5O
Molecular Weight392.29 g/mol
Exact Mass391.10
IUPAC Name1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)cc(-c4ccn(C)n4)c3c2C1
InChIInChI=1S/C18H19Cl2N5O/c1-21-8-15(26)25-6-4-13-11(9-25)16-10(14-3-5-24(2)23-14)7-12(19)17(20)18(16)22-13/h3,5,7,21-22H,4,6,8-9H2,1-2H3
InChIKeyFXYAFKZPUXSIIR-UHFFFAOYSA-N
XLogP2.98
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-(methylamino)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
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
8-[3-Chloro-5-(1-methylindazol-4-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 162649003
8-[3-Chloro-5-(2-methylindazol-4-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 162677472
US20230391786, Example 170
CID 170426687
US20230391786, Example 256
CID 170426856
US20230391786, Example 275
CID 170427041
US20230391786, Example 263
CID 170427235
US20230391786, Example 171
CID 170427560
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

Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-(methylamino)ethanone?
The IUPAC name of 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) is 1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-(methylamino)ethanone is CNCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)cc(-c4ccn(C)n4)c3c2C1.
What is the InChIKey of 1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-(methylamino)ethanone?
The InChIKey is FXYAFKZPUXSIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N5O/c1-21-8-15(26)25-6-4-13-11(9-25)16-10(14-3-5-24(2)23-14)7-12(19)17(20)18(16)22-13/h3,5,7,21-22H,4,6,8-9H2,1-2H3.
What are the key properties of 1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-(methylamino)ethanone?
1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-(methylamino)ethanone has a molecular weight of 392.29 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 166631177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).