2-(5-bromo-3-formylindol-1-yl)-N-(4-nitrophenyl)acetamide

C17H12BrN3O4 — CID 5059556

IUPAC2-(5-bromo-3-formylindol-1-yl)-N-(4-nitrophenyl)acetamide
SMILESO=Cc1cn(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccc(Br)cc12
InChIInChI=1S/C17H12BrN3O4/c18-12-1-6-16-15(7-12)11(10-22)8-20(16)9-17(23)19-13-2-4-14(5-3-13)21(24)25/h1-8,10H,9H2,(H,19,23)
InChIKeyNSEHWJILLCUCCU-UHFFFAOYSA-N
MW402.20 g/mol
LogP3.76
Rot. Bonds5

About 2-(5-bromo-3-formylindol-1-yl)-N-(4-nitrophenyl)acetamide

2-(5-bromo-3-formylindol-1-yl)-N-(4-nitrophenyl)acetamide (PubChem CID 5059556) has the molecular formula C17H12BrN3O4 and a molecular weight of 402.20 g/mol. Its IUPAC name is 2-(5-bromo-3-formylindol-1-yl)-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(5-bromo-3-formylindol-1-yl)-N-(4-nitrophenyl)acetamide
PubChem CID5059556
Molecular FormulaC17H12BrN3O4
Molecular Weight402.20 g/mol
Exact Mass401.00
IUPAC Name2-(5-bromo-3-formylindol-1-yl)-N-(4-nitrophenyl)acetamide
SMILESO=Cc1cn(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccc(Br)cc12
InChIInChI=1S/C17H12BrN3O4/c18-12-1-6-16-15(7-12)11(10-22)8-20(16)9-17(23)19-13-2-4-14(5-3-13)21(24)25/h1-8,10H,9H2,(H,19,23)
InChIKeyNSEHWJILLCUCCU-UHFFFAOYSA-N
XLogP3.76
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.20
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-3-formylindol-1-yl)-N-(4-bromophenyl)acetamide
CID 4253502
N-(2-benzoylphenyl)-2-(5-bromo-3-formylindol-1-yl)acetamide
CID 4625573
N-(4-bromophenyl)-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 7890242
2-(5-bromo-3-formylindol-1-yl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
CID 3664036
N-(4-acetamidophenyl)-2-(3-formylindol-1-yl)acetamide
CID 46858691
2-(5-bromo-3-formylindol-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 3626804
N-(4-cyanophenyl)-2-(3-formylindol-1-yl)acetamide
CID 4171162
2-[(4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide
CID 16797924
N-(4-bromophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9400129
N-(3-chloro-4-fluorophenyl)-2-(3-formylindol-1-yl)acetamide
CID 775578
2-(5-bromoindol-1-yl)-N-(4-bromophenyl)acetamide
CID 4291378
N-(4-chlorophenyl)-2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetamide
CID 1004063

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-formylindol-1-yl)-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-(5-bromo-3-formylindol-1-yl)-N-(4-nitrophenyl)acetamide (CID 5059556) is 2-(5-bromo-3-formylindol-1-yl)-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-(5-bromo-3-formylindol-1-yl)-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-(5-bromo-3-formylindol-1-yl)-N-(4-nitrophenyl)acetamide is O=Cc1cn(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccc(Br)cc12.
What is the InChIKey of 2-(5-bromo-3-formylindol-1-yl)-N-(4-nitrophenyl)acetamide?
The InChIKey is NSEHWJILLCUCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O4/c18-12-1-6-16-15(7-12)11(10-22)8-20(16)9-17(23)19-13-2-4-14(5-3-13)21(24)25/h1-8,10H,9H2,(H,19,23).
What are the key properties of 2-(5-bromo-3-formylindol-1-yl)-N-(4-nitrophenyl)acetamide?
2-(5-bromo-3-formylindol-1-yl)-N-(4-nitrophenyl)acetamide has a molecular weight of 402.20 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-formylindol-1-yl)-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 5059556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).