3-(4-bromo-2-fluorophenyl)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one

C22H23BrFN3O — CID 60621240

IUPAC3-(4-bromo-2-fluorophenyl)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCCn1c(C2CCCN2C(=O)CCc2ccc(Br)cc2F)nc2ccccc21
InChIInChI=1S/C22H23BrFN3O/c1-2-26-19-7-4-3-6-18(19)25-22(26)20-8-5-13-27(20)21(28)12-10-15-9-11-16(23)14-17(15)24/h3-4,6-7,9,11,14,20H,2,5,8,10,12-13H2,1H3
InChIKeyGSTOBNCEYKXVDE-UHFFFAOYSA-N
MW444.35 g/mol
LogP5.25
Rot. Bonds5

About 3-(4-bromo-2-fluorophenyl)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one

3-(4-bromo-2-fluorophenyl)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 60621240) has the molecular formula C22H23BrFN3O and a molecular weight of 444.35 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID60621240
Molecular FormulaC22H23BrFN3O
Molecular Weight444.35 g/mol
Exact Mass443.10
IUPAC Name3-(4-bromo-2-fluorophenyl)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCCn1c(C2CCCN2C(=O)CCc2ccc(Br)cc2F)nc2ccccc21
InChIInChI=1S/C22H23BrFN3O/c1-2-26-19-7-4-3-6-18(19)25-22(26)20-8-5-13-27(20)21(28)12-10-15-9-11-16(23)14-17(15)24/h3-4,6-7,9,11,14,20H,2,5,8,10,12-13H2,1H3
InChIKeyGSTOBNCEYKXVDE-UHFFFAOYSA-N
XLogP5.25
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.35
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one (CID 60621240) is 3-(4-bromo-2-fluorophenyl)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one is CCn1c(C2CCCN2C(=O)CCc2ccc(Br)cc2F)nc2ccccc21.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is GSTOBNCEYKXVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN3O/c1-2-26-19-7-4-3-6-18(19)25-22(26)20-8-5-13-27(20)21(28)12-10-15-9-11-16(23)14-17(15)24/h3-4,6-7,9,11,14,20H,2,5,8,10,12-13H2,1H3.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one?
3-(4-bromo-2-fluorophenyl)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 444.35 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 60621240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).