N-[[1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide

C22H19BrFN3O3 — CID 68582268

IUPACN-[[1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide
SMILESO=C(NCC1CCN(C(=O)C(=O)c2c[nH]c3c(Br)ccc(F)c23)C1)c1ccccc1
InChIInChI=1S/C22H19BrFN3O3/c23-16-6-7-17(24)18-15(11-25-19(16)18)20(28)22(30)27-9-8-13(12-27)10-26-21(29)14-4-2-1-3-5-14/h1-7,11,13,25H,8-10,12H2,(H,26,29)
InChIKeyZCYIEROAMPSWCD-UHFFFAOYSA-N
MW472.31 g/mol
LogP3.53
Rot. Bonds5

About N-[[1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide

N-[[1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 68582268) has the molecular formula C22H19BrFN3O3 and a molecular weight of 472.31 g/mol. Its IUPAC name is N-[[1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide
PubChem CID68582268
Molecular FormulaC22H19BrFN3O3
Molecular Weight472.31 g/mol
Exact Mass471.06
IUPAC NameN-[[1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide
SMILESO=C(NCC1CCN(C(=O)C(=O)c2c[nH]c3c(Br)ccc(F)c23)C1)c1ccccc1
InChIInChI=1S/C22H19BrFN3O3/c23-16-6-7-17(24)18-15(11-25-19(16)18)20(28)22(30)27-9-8-13(12-27)10-26-21(29)14-4-2-1-3-5-14/h1-7,11,13,25H,8-10,12H2,(H,26,29)
InChIKeyZCYIEROAMPSWCD-UHFFFAOYSA-N
XLogP3.53
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.31
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of N-[[1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide (CID 68582268) is N-[[1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for N-[[1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide is O=C(NCC1CCN(C(=O)C(=O)c2c[nH]c3c(Br)ccc(F)c23)C1)c1ccccc1.
What is the InChIKey of N-[[1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is ZCYIEROAMPSWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFN3O3/c23-16-6-7-17(24)18-15(11-25-19(16)18)20(28)22(30)27-9-8-13(12-27)10-26-21(29)14-4-2-1-3-5-14/h1-7,11,13,25H,8-10,12H2,(H,26,29).
What are the key properties of N-[[1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide?
N-[[1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 472.31 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 68582268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).