1-ethyl-3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]benzimidazol-2-one

C23H22FN3O2 — CID 18290099

IUPAC1-ethyl-3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]benzimidazol-2-one
SMILESCCn1c(=O)n(CC(=O)c2cc(C)n(-c3ccccc3F)c2C)c2ccccc21
InChIInChI=1S/C23H22FN3O2/c1-4-25-20-11-7-8-12-21(20)26(23(25)29)14-22(28)17-13-15(2)27(16(17)3)19-10-6-5-9-18(19)24/h5-13H,4,14H2,1-3H3
InChIKeyUGFDDSAICACMQK-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.25
Rot. Bonds5

About 1-ethyl-3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]benzimidazol-2-one

1-ethyl-3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]benzimidazol-2-one (PubChem CID 18290099) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-ethyl-3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-ethyl-3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]benzimidazol-2-one
PubChem CID18290099
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name1-ethyl-3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]benzimidazol-2-one
SMILESCCn1c(=O)n(CC(=O)c2cc(C)n(-c3ccccc3F)c2C)c2ccccc21
InChIInChI=1S/C23H22FN3O2/c1-4-25-20-11-7-8-12-21(20)26(23(25)29)14-22(28)17-13-15(2)27(16(17)3)19-10-6-5-9-18(19)24/h5-13H,4,14H2,1-3H3
InChIKeyUGFDDSAICACMQK-UHFFFAOYSA-N
XLogP4.25
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]benzimidazol-2-one?
The IUPAC name of 1-ethyl-3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]benzimidazol-2-one (CID 18290099) is 1-ethyl-3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]benzimidazol-2-one.
What is the SMILES notation for 1-ethyl-3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]benzimidazol-2-one?
The canonical SMILES for 1-ethyl-3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]benzimidazol-2-one is CCn1c(=O)n(CC(=O)c2cc(C)n(-c3ccccc3F)c2C)c2ccccc21.
What is the InChIKey of 1-ethyl-3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]benzimidazol-2-one?
The InChIKey is UGFDDSAICACMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-4-25-20-11-7-8-12-21(20)26(23(25)29)14-22(28)17-13-15(2)27(16(17)3)19-10-6-5-9-18(19)24/h5-13H,4,14H2,1-3H3.
What are the key properties of 1-ethyl-3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]benzimidazol-2-one?
1-ethyl-3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]benzimidazol-2-one has a molecular weight of 391.45 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]benzimidazol-2-one is sourced from PubChem (CID 18290099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).