1-[6,7-dichloro-9-(1H-pyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone

C16H14Cl2N4O2 — CID 139387870

IUPAC1-[6,7-dichloro-9-(1H-pyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCc2[nH]c3c(Cl)c(Cl)cc(-c4ccn[nH]4)c3c2C1
InChIInChI=1S/C16H14Cl2N4O2/c17-10-5-8(12-1-3-19-21-12)14-9-6-22(13(24)7-23)4-2-11(9)20-16(14)15(10)18/h1,3,5,20,23H,2,4,6-7H2,(H,19,21)
InChIKeyDGJVARCYLPTQME-UHFFFAOYSA-N
MW365.22 g/mol
LogP2.74
Rot. Bonds2

About 1-[6,7-dichloro-9-(1H-pyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone

1-[6,7-dichloro-9-(1H-pyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone (PubChem CID 139387870) has the molecular formula C16H14Cl2N4O2 and a molecular weight of 365.22 g/mol. Its IUPAC name is 1-[6,7-dichloro-9-(1H-pyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[6,7-dichloro-9-(1H-pyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
PubChem CID139387870
Molecular FormulaC16H14Cl2N4O2
Molecular Weight365.22 g/mol
Exact Mass364.05
IUPAC Name1-[6,7-dichloro-9-(1H-pyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCc2[nH]c3c(Cl)c(Cl)cc(-c4ccn[nH]4)c3c2C1
InChIInChI=1S/C16H14Cl2N4O2/c17-10-5-8(12-1-3-19-21-12)14-9-6-22(13(24)7-23)4-2-11(9)20-16(14)15(10)18/h1,3,5,20,23H,2,4,6-7H2,(H,19,21)
InChIKeyDGJVARCYLPTQME-UHFFFAOYSA-N
XLogP2.74
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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 256
CID 170426856
US20230391786, Example 272
CID 170426886
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-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 166631087
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
(2S)-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 166634267

Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dichloro-9-(1H-pyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[6,7-dichloro-9-(1H-pyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone (CID 139387870) is 1-[6,7-dichloro-9-(1H-pyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[6,7-dichloro-9-(1H-pyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[6,7-dichloro-9-(1H-pyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone is O=C(CO)N1CCc2[nH]c3c(Cl)c(Cl)cc(-c4ccn[nH]4)c3c2C1.
What is the InChIKey of 1-[6,7-dichloro-9-(1H-pyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The InChIKey is DGJVARCYLPTQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O2/c17-10-5-8(12-1-3-19-21-12)14-9-6-22(13(24)7-23)4-2-11(9)20-16(14)15(10)18/h1,3,5,20,23H,2,4,6-7H2,(H,19,21).
What are the key properties of 1-[6,7-dichloro-9-(1H-pyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
1-[6,7-dichloro-9-(1H-pyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone has a molecular weight of 365.22 g/mol, XLogP of 2.74, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-dichloro-9-(1H-pyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 139387870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).