1-[5-bromo-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]-2,2,2-trifluoroethanone

C16H14BrF3N2O2 — CID 2059110

IUPAC1-[5-bromo-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21)N1CCCC1
InChIInChI=1S/C16H14BrF3N2O2/c17-10-3-4-13-11(7-10)12(15(24)16(18,19)20)8-22(13)9-14(23)21-5-1-2-6-21/h3-4,7-8H,1-2,5-6,9H2
InChIKeyBUVJNPGWLWISRO-UHFFFAOYSA-N
MW403.20 g/mol
LogP3.77
Rot. Bonds3

About 1-[5-bromo-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]-2,2,2-trifluoroethanone

1-[5-bromo-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 2059110) has the molecular formula C16H14BrF3N2O2 and a molecular weight of 403.20 g/mol. Its IUPAC name is 1-[5-bromo-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-bromo-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]-2,2,2-trifluoroethanone
PubChem CID2059110
Molecular FormulaC16H14BrF3N2O2
Molecular Weight403.20 g/mol
Exact Mass402.02
IUPAC Name1-[5-bromo-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21)N1CCCC1
InChIInChI=1S/C16H14BrF3N2O2/c17-10-3-4-13-11(7-10)12(15(24)16(18,19)20)8-22(13)9-14(23)21-5-1-2-6-21/h3-4,7-8H,1-2,5-6,9H2
InChIKeyBUVJNPGWLWISRO-UHFFFAOYSA-N
XLogP3.77
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.20
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-1H-indole-3-carbaldehyde
CID 2060018
1-(2-(3-(2,2,3,3-Tetramethylcyclopropanecarbonyl)-1H-indol-1-yl)ethyl)pyrrolidin-2,5-dione
CID 11574170
1-(2-(3-(2,2,3,3-Tetramethylcyclopropanecarbonyl)-1H-indol-1-yl)ethyl)pyrrolidin-2-one
CID 11588379
5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylethyl)indole-3-carboxamide
CID 146630701
N-benzyl-5-bromo-N-methyl-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide
CID 146630731
1-(2,3-Dihydroindol-1-yl)-2-(1-methylindol-3-yl)ethane-1,2-dione
CID 5297397
1-(1-Methylindol-3-yl)-2-pyrrolidinylethane-1,2-dione
CID 5305419
1,3-Diacetyl-1H-indole
CID 87151
5-bromo-1-methyl-1H-indole-3-carbaldehyde
CID 778451
1-(4-benzoylpiperazin-1-yl)-2-(5-bromo-4,6-difluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506245
2-(3-Cyclohexanecarbonyl-indol-1-yl)-1-pyrrolidin-1-yl-ethanone
CID 654893
2-(3-Benzoylindol-1-yl)-1-pyrrolidin-1-ylethanone
CID 963166

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-bromo-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]-2,2,2-trifluoroethanone (CID 2059110) is 1-[5-bromo-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-bromo-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-bromo-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]-2,2,2-trifluoroethanone is O=C(Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21)N1CCCC1.
What is the InChIKey of 1-[5-bromo-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is BUVJNPGWLWISRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3N2O2/c17-10-3-4-13-11(7-10)12(15(24)16(18,19)20)8-22(13)9-14(23)21-5-1-2-6-21/h3-4,7-8H,1-2,5-6,9H2.
What are the key properties of 1-[5-bromo-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]-2,2,2-trifluoroethanone?
1-[5-bromo-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 403.20 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 2059110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).