1-[4-[2-(6-chloro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone

C20H19ClN6O — CID 135819874

IUPAC1-[4-[2-(6-chloro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc3nc(-c4n[nH]c5cc(Cl)ccc45)[nH]c3c2)CC1
InChIInChI=1S/C20H19ClN6O/c1-12(28)26-6-8-27(9-7-26)14-3-5-16-18(11-14)23-20(22-16)19-15-4-2-13(21)10-17(15)24-25-19/h2-5,10-11H,6-9H2,1H3,(H,22,23)(H,24,25)
InChIKeyMCOTZTXUPARHGF-UHFFFAOYSA-N
MW394.87 g/mol
LogP3.43
Rot. Bonds2

About 1-[4-[2-(6-chloro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone

1-[4-[2-(6-chloro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone (PubChem CID 135819874) has the molecular formula C20H19ClN6O and a molecular weight of 394.87 g/mol. Its IUPAC name is 1-[4-[2-(6-chloro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(6-chloro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone
PubChem CID135819874
Molecular FormulaC20H19ClN6O
Molecular Weight394.87 g/mol
Exact Mass394.13
IUPAC Name1-[4-[2-(6-chloro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc3nc(-c4n[nH]c5cc(Cl)ccc45)[nH]c3c2)CC1
InChIInChI=1S/C20H19ClN6O/c1-12(28)26-6-8-27(9-7-26)14-3-5-16-18(11-14)23-20(22-16)19-15-4-2-13(21)10-17(15)24-25-19/h2-5,10-11H,6-9H2,1H3,(H,22,23)(H,24,25)
InChIKeyMCOTZTXUPARHGF-UHFFFAOYSA-N
XLogP3.43
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.87
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-chloro-1H-indazol-3-yl)-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 135820212
1-[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone;dihydrochloride
CID 135430875
3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazole-6-carbonitrile
CID 135820452
2-[6-(methoxymethyl)-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 135820161
1-[4-[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]ethanone
CID 103597100
3-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-methyl-1H-indazole
CID 135820455
2-(6-chloro-1H-indazol-3-yl)-3H-imidazo[4,5-c]pyridine
CID 135820027
3-[6-(4-acetylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-amino-5-fluoro-1H-quinolin-2-one
CID 136599734
2-(6-chloro-1H-indazol-3-yl)-6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazole
CID 135820300
1-[2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-3-ol
CID 135820374
N-(4-chlorophenyl)-4-(2-methyl-3H-benzimidazol-5-yl)piperazine-1-carboxamide
CID 110643395
2-(5-bromo-1H-indazol-3-yl)-6-(4-cyclohexylpiperazin-1-yl)-1H-benzimidazole
CID 135820166

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(6-chloro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(6-chloro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone (CID 135819874) is 1-[4-[2-(6-chloro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(6-chloro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(6-chloro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc3nc(-c4n[nH]c5cc(Cl)ccc45)[nH]c3c2)CC1.
What is the InChIKey of 1-[4-[2-(6-chloro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone?
The InChIKey is MCOTZTXUPARHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O/c1-12(28)26-6-8-27(9-7-26)14-3-5-16-18(11-14)23-20(22-16)19-15-4-2-13(21)10-17(15)24-25-19/h2-5,10-11H,6-9H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 1-[4-[2-(6-chloro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone?
1-[4-[2-(6-chloro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone has a molecular weight of 394.87 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(6-chloro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 135819874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).