1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-(1-hydroxyethyl)benzimidazol-1-yl]ethanone

C20H23N3O2 — CID 4881725

IUPAC1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-(1-hydroxyethyl)benzimidazol-1-yl]ethanone
SMILESC=CCn1c(C)cc(C(=O)Cn2c(C(C)O)nc3ccccc32)c1C
InChIInChI=1S/C20H23N3O2/c1-5-10-22-13(2)11-16(14(22)3)19(25)12-23-18-9-7-6-8-17(18)21-20(23)15(4)24/h5-9,11,15,24H,1,10,12H2,2-4H3
InChIKeyWYSMSDUKWLVLFR-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.58
Rot. Bonds6

About 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-(1-hydroxyethyl)benzimidazol-1-yl]ethanone

1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-(1-hydroxyethyl)benzimidazol-1-yl]ethanone (PubChem CID 4881725) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-(1-hydroxyethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-(1-hydroxyethyl)benzimidazol-1-yl]ethanone
PubChem CID4881725
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-(1-hydroxyethyl)benzimidazol-1-yl]ethanone
SMILESC=CCn1c(C)cc(C(=O)Cn2c(C(C)O)nc3ccccc32)c1C
InChIInChI=1S/C20H23N3O2/c1-5-10-22-13(2)11-16(14(22)3)19(25)12-23-18-9-7-6-8-17(18)21-20(23)15(4)24/h5-9,11,15,24H,1,10,12H2,2-4H3
InChIKeyWYSMSDUKWLVLFR-UHFFFAOYSA-N
XLogP3.58
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzyl-1H-benzimidazol-2-yl)ethanol
CID 2859396
2-(2-Methylbenzimidazol-1-yl)-1-phenylethanone
CID 417677
2-[2-(Hydroxymethyl)benzimidazol-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 4882612
1-[1-Methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]ethanone
CID 976892
2-{2-[(2-hydroxyethyl)amino]-1H-benzimidazol-1-yl}-1-phenylethanone
CID 2850100
1-[[1-(3-Methylbutyl)benzimidazol-2-yl]methyl]indole-2,3-dione
CID 10337747
1,2-dimethyl-3-(2-oxo-2-phenylethyl)-1H-benzo[d]imidazol-3-ium bromide
CID 16239771
1-Ethyl-3-[(1-phenacylbenzimidazol-2-yl)methyl]benzimidazol-2-one
CID 23551356
1-[1-Methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]butan-1-one
CID 976899
9-[2-hydroxy-3-(2-methyl-1-benzimidazolyl)propyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one
CID 2937983
N-benzyl-N-ethyl-2-[2-(1-hydroxyethyl)benzimidazol-1-yl]acetamide
CID 3647274
2-(1-Methylbenzimidazol-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 4877756

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-(1-hydroxyethyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-(1-hydroxyethyl)benzimidazol-1-yl]ethanone (CID 4881725) is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-(1-hydroxyethyl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-(1-hydroxyethyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-(1-hydroxyethyl)benzimidazol-1-yl]ethanone is C=CCn1c(C)cc(C(=O)Cn2c(C(C)O)nc3ccccc32)c1C.
What is the InChIKey of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-(1-hydroxyethyl)benzimidazol-1-yl]ethanone?
The InChIKey is WYSMSDUKWLVLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-5-10-22-13(2)11-16(14(22)3)19(25)12-23-18-9-7-6-8-17(18)21-20(23)15(4)24/h5-9,11,15,24H,1,10,12H2,2-4H3.
What are the key properties of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-(1-hydroxyethyl)benzimidazol-1-yl]ethanone?
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-(1-hydroxyethyl)benzimidazol-1-yl]ethanone has a molecular weight of 337.42 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-(1-hydroxyethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 4881725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).