2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone

C22H18BrF2N3O — CID 46203347

IUPAC2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone
SMILESO=C(CC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21)N1CCC(F)(F)C1
InChIInChI=1S/C22H18BrF2N3O/c23-16-7-5-15(6-8-16)22(13-19(29)27-11-9-21(24,25)14-27)18-4-2-1-3-17(18)20-26-10-12-28(20)22/h1-8,10,12H,9,11,13-14H2
InChIKeyVSWSDIZTOOHRIP-UHFFFAOYSA-N
MW458.31 g/mol
LogP4.68
Rot. Bonds3

About 2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone

2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone (PubChem CID 46203347) has the molecular formula C22H18BrF2N3O and a molecular weight of 458.31 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone
PubChem CID46203347
Molecular FormulaC22H18BrF2N3O
Molecular Weight458.31 g/mol
Exact Mass457.06
IUPAC Name2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone
SMILESO=C(CC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21)N1CCC(F)(F)C1
InChIInChI=1S/C22H18BrF2N3O/c23-16-7-5-15(6-8-16)22(13-19(29)27-11-9-21(24,25)14-27)18-4-2-1-3-17(18)20-26-10-12-28(20)22/h1-8,10,12H,9,11,13-14H2
InChIKeyVSWSDIZTOOHRIP-UHFFFAOYSA-N
XLogP4.68
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone (CID 46203347) is 2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone is O=C(CC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21)N1CCC(F)(F)C1.
What is the InChIKey of 2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone?
The InChIKey is VSWSDIZTOOHRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF2N3O/c23-16-7-5-15(6-8-16)22(13-19(29)27-11-9-21(24,25)14-27)18-4-2-1-3-17(18)20-26-10-12-28(20)22/h1-8,10,12H,9,11,13-14H2.
What are the key properties of 2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone?
2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone has a molecular weight of 458.31 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone is sourced from PubChem (CID 46203347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).