1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone

C22H24N4O3 — CID 4883136

IUPAC1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone
SMILESCc1cc(C(=O)Cn2c(NCCO)nc3ccccc32)c(C)n1Cc1ccco1
InChIInChI=1S/C22H24N4O3/c1-15-12-18(16(2)25(15)13-17-6-5-11-29-17)21(28)14-26-20-8-4-3-7-19(20)24-22(26)23-9-10-27/h3-8,11-12,27H,9-10,13-14H2,1-2H3,(H,23,24)
InChIKeyVKLAHRRYEPYCNC-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.38
Rot. Bonds8

About 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone

1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone (PubChem CID 4883136) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone
PubChem CID4883136
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone
SMILESCc1cc(C(=O)Cn2c(NCCO)nc3ccccc32)c(C)n1Cc1ccco1
InChIInChI=1S/C22H24N4O3/c1-15-12-18(16(2)25(15)13-17-6-5-11-29-17)21(28)14-26-20-8-4-3-7-19(20)24-22(26)23-9-10-27/h3-8,11-12,27H,9-10,13-14H2,1-2H3,(H,23,24)
InChIKeyVKLAHRRYEPYCNC-UHFFFAOYSA-N
XLogP3.38
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone (CID 4883136) is 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone is Cc1cc(C(=O)Cn2c(NCCO)nc3ccccc32)c(C)n1Cc1ccco1.
What is the InChIKey of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone?
The InChIKey is VKLAHRRYEPYCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-15-12-18(16(2)25(15)13-17-6-5-11-29-17)21(28)14-26-20-8-4-3-7-19(20)24-22(26)23-9-10-27/h3-8,11-12,27H,9-10,13-14H2,1-2H3,(H,23,24).
What are the key properties of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone?
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone has a molecular weight of 392.46 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 4883136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).