1-[2-methyl-4-(3-methylphenyl)-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone

C26H29N5O — CID 154688968

IUPAC1-[2-methyl-4-(3-methylphenyl)-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c1-c1cccc(C)c1
InChIInChI=1S/C26H29N5O/c1-16-6-5-7-19(14-16)24-23(18(3)32)17(2)27-25(24)26-28-21-9-8-20(15-22(21)29-26)31-12-10-30(4)11-13-31/h5-9,14-15,27H,10-13H2,1-4H3,(H,28,29)
InChIKeyNRZIRGFVGPLCBM-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.80
Rot. Bonds4

About 1-[2-methyl-4-(3-methylphenyl)-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone

1-[2-methyl-4-(3-methylphenyl)-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone (PubChem CID 154688968) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-[2-methyl-4-(3-methylphenyl)-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-4-(3-methylphenyl)-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
PubChem CID154688968
Molecular FormulaC26H29N5O
Molecular Weight427.55 g/mol
Exact Mass427.24
IUPAC Name1-[2-methyl-4-(3-methylphenyl)-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c1-c1cccc(C)c1
InChIInChI=1S/C26H29N5O/c1-16-6-5-7-19(14-16)24-23(18(3)32)17(2)27-25(24)26-28-21-9-8-20(15-22(21)29-26)31-12-10-30(4)11-13-31/h5-9,14-15,27H,10-13H2,1-4H3,(H,28,29)
InChIKeyNRZIRGFVGPLCBM-UHFFFAOYSA-N
XLogP4.80
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(3-methylphenyl)-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[2-methyl-4-(3-methylphenyl)-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone (CID 154688968) is 1-[2-methyl-4-(3-methylphenyl)-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-4-(3-methylphenyl)-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[2-methyl-4-(3-methylphenyl)-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c1-c1cccc(C)c1.
What is the InChIKey of 1-[2-methyl-4-(3-methylphenyl)-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is NRZIRGFVGPLCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O/c1-16-6-5-7-19(14-16)24-23(18(3)32)17(2)27-25(24)26-28-21-9-8-20(15-22(21)29-26)31-12-10-30(4)11-13-31/h5-9,14-15,27H,10-13H2,1-4H3,(H,28,29).
What are the key properties of 1-[2-methyl-4-(3-methylphenyl)-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
1-[2-methyl-4-(3-methylphenyl)-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 427.55 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(3-methylphenyl)-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 154688968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).