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

C26H29N5O2 — CID 154689015

IUPAC1-[4-(3-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
SMILESCOc1cccc(-c2c(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)[nH]c(C)c2C(C)=O)c1
InChIInChI=1S/C26H29N5O2/c1-16-23(17(2)32)24(18-6-5-7-20(14-18)33-4)25(27-16)26-28-21-9-8-19(15-22(21)29-26)31-12-10-30(3)11-13-31/h5-9,14-15,27H,10-13H2,1-4H3,(H,28,29)
InChIKeyYMHHKVMTYOCVDU-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.50
Rot. Bonds5

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

1-[4-(3-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone (PubChem CID 154689015) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-[4-(3-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
PubChem CID154689015
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name1-[4-(3-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
SMILESCOc1cccc(-c2c(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)[nH]c(C)c2C(C)=O)c1
InChIInChI=1S/C26H29N5O2/c1-16-23(17(2)32)24(18-6-5-7-20(14-18)33-4)25(27-16)26-28-21-9-8-19(15-22(21)29-26)31-12-10-30(3)11-13-31/h5-9,14-15,27H,10-13H2,1-4H3,(H,28,29)
InChIKeyYMHHKVMTYOCVDU-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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-(3-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone (CID 154689015) is 1-[4-(3-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-(3-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-(3-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone is COc1cccc(-c2c(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)[nH]c(C)c2C(C)=O)c1.
What is the InChIKey of 1-[4-(3-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is YMHHKVMTYOCVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-16-23(17(2)32)24(18-6-5-7-20(14-18)33-4)25(27-16)26-28-21-9-8-19(15-22(21)29-26)31-12-10-30(3)11-13-31/h5-9,14-15,27H,10-13H2,1-4H3,(H,28,29).
What are the key properties of 1-[4-(3-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
1-[4-(3-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-(3-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 154689015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).