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

C26H29N5O2 — CID 154689066

IUPAC1-[4-(4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
SMILESCOc1ccc(-c2c(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)[nH]c(C)c2C(C)=O)cc1
InChIInChI=1S/C26H29N5O2/c1-16-23(17(2)32)24(18-5-8-20(33-4)9-6-18)25(27-16)26-28-21-10-7-19(15-22(21)29-26)31-13-11-30(3)12-14-31/h5-10,15,27H,11-14H2,1-4H3,(H,28,29)
InChIKeyLRAZLDKRAYCTLI-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.50
Rot. Bonds5

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

1-[4-(4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone (PubChem CID 154689066) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
PubChem CID154689066
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name1-[4-(4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
SMILESCOc1ccc(-c2c(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)[nH]c(C)c2C(C)=O)cc1
InChIInChI=1S/C26H29N5O2/c1-16-23(17(2)32)24(18-5-8-20(33-4)9-6-18)25(27-16)26-28-21-10-7-19(15-22(21)29-26)31-13-11-30(3)12-14-31/h5-10,15,27H,11-14H2,1-4H3,(H,28,29)
InChIKeyLRAZLDKRAYCTLI-UHFFFAOYSA-N
XLogP4.50
TPSA77.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone (CID 154689066) is 1-[4-(4-methoxyphenyl)-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-(4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone is COc1ccc(-c2c(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)[nH]c(C)c2C(C)=O)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is LRAZLDKRAYCTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-16-23(17(2)32)24(18-5-8-20(33-4)9-6-18)25(27-16)26-28-21-10-7-19(15-22(21)29-26)31-13-11-30(3)12-14-31/h5-10,15,27H,11-14H2,1-4H3,(H,28,29).
What are the key properties of 1-[4-(4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
1-[4-(4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 443.55 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 154689066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).