2-[2-(4-ethyl-2,6-difluorophenyl)-3H-indol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole

C28H27F2N5 — CID 59161404

IUPAC2-[2-(4-ethyl-2,6-difluorophenyl)-3H-indol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
SMILESCCc1cc(F)c(C2=Nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3C2)c(F)c1
InChIInChI=1S/C28H27F2N5/c1-3-17-12-21(29)27(22(30)13-17)26-15-19-14-18(4-6-23(19)31-26)28-32-24-7-5-20(16-25(24)33-28)35-10-8-34(2)9-11-35/h4-7,12-14,16H,3,8-11,15H2,1-2H3,(H,32,33)
InChIKeyPKQBPAWPKDKGMU-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.50
Rot. Bonds4

About 2-[2-(4-ethyl-2,6-difluorophenyl)-3H-indol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole

2-[2-(4-ethyl-2,6-difluorophenyl)-3H-indol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole (PubChem CID 59161404) has the molecular formula C28H27F2N5 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[2-(4-ethyl-2,6-difluorophenyl)-3H-indol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-(4-ethyl-2,6-difluorophenyl)-3H-indol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
PubChem CID59161404
Molecular FormulaC28H27F2N5
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name2-[2-(4-ethyl-2,6-difluorophenyl)-3H-indol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
SMILESCCc1cc(F)c(C2=Nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3C2)c(F)c1
InChIInChI=1S/C28H27F2N5/c1-3-17-12-21(29)27(22(30)13-17)26-15-19-14-18(4-6-23(19)31-26)28-32-24-7-5-20(16-25(24)33-28)35-10-8-34(2)9-11-35/h4-7,12-14,16H,3,8-11,15H2,1-2H3,(H,32,33)
InChIKeyPKQBPAWPKDKGMU-UHFFFAOYSA-N
XLogP5.50
TPSA47.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]aniline
CID 163663064
9-methyl-3,6-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]carbazole
CID 102218320
azane;2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
CID 69083444
2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;tetrahydrate;trihydrochloride
CID 146675206
2-(1,3-benzodioxol-5-yl)-6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazole
CID 161227542
2-(4-ethoxy-3-(131I)iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 10627102
2-(3,4-dimethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
CID 131704506
N,N-dimethyl-2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethanamine
CID 155806119
6-(4-methylpiperazin-1-yl)-2-[2-(4-prop-2-ynoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 58160590
2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 166963203
2-isocyano-4-methoxypyridine;2-(4-methoxy-2-pyridinyl)-5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indole;4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine
CID 157486280
2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 135876003

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethyl-2,6-difluorophenyl)-3H-indol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The IUPAC name of 2-[2-(4-ethyl-2,6-difluorophenyl)-3H-indol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole (CID 59161404) is 2-[2-(4-ethyl-2,6-difluorophenyl)-3H-indol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole.
What is the SMILES notation for 2-[2-(4-ethyl-2,6-difluorophenyl)-3H-indol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The canonical SMILES for 2-[2-(4-ethyl-2,6-difluorophenyl)-3H-indol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole is CCc1cc(F)c(C2=Nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3C2)c(F)c1.
What is the InChIKey of 2-[2-(4-ethyl-2,6-difluorophenyl)-3H-indol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The InChIKey is PKQBPAWPKDKGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5/c1-3-17-12-21(29)27(22(30)13-17)26-15-19-14-18(4-6-23(19)31-26)28-32-24-7-5-20(16-25(24)33-28)35-10-8-34(2)9-11-35/h4-7,12-14,16H,3,8-11,15H2,1-2H3,(H,32,33).
What are the key properties of 2-[2-(4-ethyl-2,6-difluorophenyl)-3H-indol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole?
2-[2-(4-ethyl-2,6-difluorophenyl)-3H-indol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole has a molecular weight of 471.56 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethyl-2,6-difluorophenyl)-3H-indol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole is sourced from PubChem (CID 59161404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).