2-(7-bromo-5-fluoro-4-phenylmethoxy-1H-indol-3-yl)-N-methyl-2-oxoacetamide

C18H14BrFN2O3 — CID 176890972

IUPAC2-(7-bromo-5-fluoro-4-phenylmethoxy-1H-indol-3-yl)-N-methyl-2-oxoacetamide
SMILESCNC(=O)C(=O)c1c[nH]c2c(Br)cc(F)c(OCc3ccccc3)c12
InChIInChI=1S/C18H14BrFN2O3/c1-21-18(24)16(23)11-8-22-15-12(19)7-13(20)17(14(11)15)25-9-10-5-3-2-4-6-10/h2-8,22H,9H2,1H3,(H,21,24)
InChIKeyWIYNHZHSHJFOCM-UHFFFAOYSA-N
MW405.22 g/mol
LogP3.58
Rot. Bonds5

About 2-(7-bromo-5-fluoro-4-phenylmethoxy-1H-indol-3-yl)-N-methyl-2-oxoacetamide

2-(7-bromo-5-fluoro-4-phenylmethoxy-1H-indol-3-yl)-N-methyl-2-oxoacetamide (PubChem CID 176890972) has the molecular formula C18H14BrFN2O3 and a molecular weight of 405.22 g/mol. Its IUPAC name is 2-(7-bromo-5-fluoro-4-phenylmethoxy-1H-indol-3-yl)-N-methyl-2-oxoacetamide.

Molecular Properties

Compound Name2-(7-bromo-5-fluoro-4-phenylmethoxy-1H-indol-3-yl)-N-methyl-2-oxoacetamide
PubChem CID176890972
Molecular FormulaC18H14BrFN2O3
Molecular Weight405.22 g/mol
Exact Mass404.02
IUPAC Name2-(7-bromo-5-fluoro-4-phenylmethoxy-1H-indol-3-yl)-N-methyl-2-oxoacetamide
SMILESCNC(=O)C(=O)c1c[nH]c2c(Br)cc(F)c(OCc3ccccc3)c12
InChIInChI=1S/C18H14BrFN2O3/c1-21-18(24)16(23)11-8-22-15-12(19)7-13(20)17(14(11)15)25-9-10-5-3-2-4-6-10/h2-8,22H,9H2,1H3,(H,21,24)
InChIKeyWIYNHZHSHJFOCM-UHFFFAOYSA-N
XLogP3.58
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 53.58
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 2-(7-bromo-5-fluoro-4-phenylmethoxy-1H-indol-3-yl)-N-methyl-2-oxoacetamide?
The IUPAC name of 2-(7-bromo-5-fluoro-4-phenylmethoxy-1H-indol-3-yl)-N-methyl-2-oxoacetamide (CID 176890972) is 2-(7-bromo-5-fluoro-4-phenylmethoxy-1H-indol-3-yl)-N-methyl-2-oxoacetamide.
What is the SMILES notation for 2-(7-bromo-5-fluoro-4-phenylmethoxy-1H-indol-3-yl)-N-methyl-2-oxoacetamide?
The canonical SMILES for 2-(7-bromo-5-fluoro-4-phenylmethoxy-1H-indol-3-yl)-N-methyl-2-oxoacetamide is CNC(=O)C(=O)c1c[nH]c2c(Br)cc(F)c(OCc3ccccc3)c12.
What is the InChIKey of 2-(7-bromo-5-fluoro-4-phenylmethoxy-1H-indol-3-yl)-N-methyl-2-oxoacetamide?
The InChIKey is WIYNHZHSHJFOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN2O3/c1-21-18(24)16(23)11-8-22-15-12(19)7-13(20)17(14(11)15)25-9-10-5-3-2-4-6-10/h2-8,22H,9H2,1H3,(H,21,24).
What are the key properties of 2-(7-bromo-5-fluoro-4-phenylmethoxy-1H-indol-3-yl)-N-methyl-2-oxoacetamide?
2-(7-bromo-5-fluoro-4-phenylmethoxy-1H-indol-3-yl)-N-methyl-2-oxoacetamide has a molecular weight of 405.22 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-5-fluoro-4-phenylmethoxy-1H-indol-3-yl)-N-methyl-2-oxoacetamide is sourced from PubChem (CID 176890972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).