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

C26H27N5O3 — CID 154688899

IUPAC1-[4-(1,3-benzodioxol-5-yl)-2-methyl-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-c1ccc2c(c1)OCO2
InChIInChI=1S/C26H27N5O3/c1-15-23(16(2)32)24(17-4-7-21-22(12-17)34-14-33-21)25(27-15)26-28-19-6-5-18(13-20(19)29-26)31-10-8-30(3)9-11-31/h4-7,12-13,27H,8-11,14H2,1-3H3,(H,28,29)
InChIKeyJZMKLEUVTZMZQC-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.22
Rot. Bonds4

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

1-[4-(1,3-benzodioxol-5-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone (PubChem CID 154688899) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
PubChem CID154688899
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name1-[4-(1,3-benzodioxol-5-yl)-2-methyl-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-c1ccc2c(c1)OCO2
InChIInChI=1S/C26H27N5O3/c1-15-23(16(2)32)24(17-4-7-21-22(12-17)34-14-33-21)25(27-15)26-28-19-6-5-18(13-20(19)29-26)31-10-8-30(3)9-11-31/h4-7,12-13,27H,8-11,14H2,1-3H3,(H,28,29)
InChIKeyJZMKLEUVTZMZQC-UHFFFAOYSA-N
XLogP4.22
TPSA86.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-(1,3-benzodioxol-5-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone (CID 154688899) is 1-[4-(1,3-benzodioxol-5-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-yl)-2-methyl-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-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is JZMKLEUVTZMZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-15-23(16(2)32)24(17-4-7-21-22(12-17)34-14-33-21)25(27-15)26-28-19-6-5-18(13-20(19)29-26)31-10-8-30(3)9-11-31/h4-7,12-13,27H,8-11,14H2,1-3H3,(H,28,29).
What are the key properties of 1-[4-(1,3-benzodioxol-5-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
1-[4-(1,3-benzodioxol-5-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 457.53 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 154688899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).