2-(5-bromo-1H-indol-3-yl)-2-oxo-N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]acetamide

C21H15BrF3N3O4 — CID 163362087

IUPAC2-(5-bromo-1H-indol-3-yl)-2-oxo-N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]acetamide
SMILESO=C(NC1CCN(c2ccc(OC(F)(F)F)cc2)C1=O)C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C21H15BrF3N3O4/c22-11-1-6-16-14(9-11)15(10-26-16)18(29)19(30)27-17-7-8-28(20(17)31)12-2-4-13(5-3-12)32-21(23,24)25/h1-6,9-10,17,26H,7-8H2,(H,27,30)
InChIKeyFUIRGDYEZXXMTK-UHFFFAOYSA-N
MW510.27 g/mol
LogP3.93
Rot. Bonds5

About 2-(5-bromo-1H-indol-3-yl)-2-oxo-N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]acetamide

2-(5-bromo-1H-indol-3-yl)-2-oxo-N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]acetamide (PubChem CID 163362087) has the molecular formula C21H15BrF3N3O4 and a molecular weight of 510.27 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-2-oxo-N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-2-oxo-N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]acetamide
PubChem CID163362087
Molecular FormulaC21H15BrF3N3O4
Molecular Weight510.27 g/mol
Exact Mass509.02
IUPAC Name2-(5-bromo-1H-indol-3-yl)-2-oxo-N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]acetamide
SMILESO=C(NC1CCN(c2ccc(OC(F)(F)F)cc2)C1=O)C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C21H15BrF3N3O4/c22-11-1-6-16-14(9-11)15(10-26-16)18(29)19(30)27-17-7-8-28(20(17)31)12-2-4-13(5-3-12)32-21(23,24)25/h1-6,9-10,17,26H,7-8H2,(H,27,30)
InChIKeyFUIRGDYEZXXMTK-UHFFFAOYSA-N
XLogP3.93
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.27
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-indol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 5315108
2-(6-fluoro-1H-indol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 16762233
1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
CID 7087092
N-(4-methoxyphenyl)-2-(6-methyl-1H-indol-3-yl)-2-oxoacetamide
CID 54576535
N-(4-methoxyphenyl)-2-(7-methyl-1H-indol-3-yl)-2-oxoacetamide
CID 54771140
1-(4-benzoylpiperazin-1-yl)-2-[7-bromo-4-(trifluoromethoxy)-1H-indol-3-yl]ethane-1,2-dione
CID 506252
2-(1H-indol-3-yl)-2-oxo-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 3262886
N-(4-methoxyphenyl)-2-oxo-2-{1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indol-3-yl}acetamide
CID 3514052
2-(1H-indol-3-yl)-N-(3-methoxybenzyl)-2-oxoacetamide
CID 6458080
N-[(4-methoxyphenyl)methyl]-2-oxo-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]acetamide
CID 7162311
N-[(2-methoxyphenyl)methyl]-2-oxo-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]acetamide
CID 7162312
2-[2-(5-Bromo-1H-indol-3-yl)-ethyl]-3-(4-methoxy-phenyl)-3H-quinazolin-4-one
CID 14843046

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-indol-3-yl)-2-oxo-N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-2-oxo-N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]acetamide (CID 163362087) is 2-(5-bromo-1H-indol-3-yl)-2-oxo-N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-2-oxo-N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-2-oxo-N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]acetamide is O=C(NC1CCN(c2ccc(OC(F)(F)F)cc2)C1=O)C(=O)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-2-oxo-N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]acetamide?
The InChIKey is FUIRGDYEZXXMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF3N3O4/c22-11-1-6-16-14(9-11)15(10-26-16)18(29)19(30)27-17-7-8-28(20(17)31)12-2-4-13(5-3-12)32-21(23,24)25/h1-6,9-10,17,26H,7-8H2,(H,27,30).
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-2-oxo-N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]acetamide?
2-(5-bromo-1H-indol-3-yl)-2-oxo-N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]acetamide has a molecular weight of 510.27 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-indol-3-yl)-2-oxo-N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 163362087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).