N-(4-fluorophenyl)-2-[3-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]indol-1-yl]acetamide

C22H17FN4O4 — CID 17336739

IUPACN-(4-fluorophenyl)-2-[3-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]indol-1-yl]acetamide
SMILESCc1noc(/C=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C22H17FN4O4/c1-14-22(27(29)30)20(31-25-14)11-6-15-12-26(19-5-3-2-4-18(15)19)13-21(28)24-17-9-7-16(23)8-10-17/h2-12H,13H2,1H3,(H,24,28)/b11-6+
InChIKeyPLGBSTJHJBWYDJ-IZZDOVSWSA-N
MW420.40 g/mol
LogP4.79
Rot. Bonds6

About N-(4-fluorophenyl)-2-[3-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]indol-1-yl]acetamide

N-(4-fluorophenyl)-2-[3-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]indol-1-yl]acetamide (PubChem CID 17336739) has the molecular formula C22H17FN4O4 and a molecular weight of 420.40 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[3-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]indol-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[3-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]indol-1-yl]acetamide
PubChem CID17336739
Molecular FormulaC22H17FN4O4
Molecular Weight420.40 g/mol
Exact Mass420.12
IUPAC NameN-(4-fluorophenyl)-2-[3-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]indol-1-yl]acetamide
SMILESCc1noc(/C=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C22H17FN4O4/c1-14-22(27(29)30)20(31-25-14)11-6-15-12-26(19-5-3-2-4-18(15)19)13-21(28)24-17-9-7-16(23)8-10-17/h2-12H,13H2,1H3,(H,24,28)/b11-6+
InChIKeyPLGBSTJHJBWYDJ-IZZDOVSWSA-N
XLogP4.79
TPSA103.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-2-[3-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]indol-1-yl]acetamide
CID 2957270
5-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 3944659
N-(4-chlorophenyl)-2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetamide
CID 1004063
N-(4-acetamidophenyl)-2-(3-formylindol-1-yl)acetamide
CID 46858691
5-[2-(1H-indol-3-yl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 136981416
2-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
CID 126249779
2-[3-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)indol-1-yl]-N-(4-fluorophenyl)acetamide
CID 2983602
N-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 3654678
N-benzyl-2-cyano-3-[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]prop-2-enamide
CID 3801482
N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)sulfonylindol-1-yl]acetamide
CID 16936113
N-(4-fluorophenyl)-2-[3-[(3-oxo-1-benzothiophen-2-ylidene)methyl]indol-1-yl]acetamide
CID 3788355
2-[3-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 126106352

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[3-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]indol-1-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[3-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]indol-1-yl]acetamide (CID 17336739) is N-(4-fluorophenyl)-2-[3-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]indol-1-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[3-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]indol-1-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[3-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]indol-1-yl]acetamide is Cc1noc(/C=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)c1[N+](=O)[O-].
What is the InChIKey of N-(4-fluorophenyl)-2-[3-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]indol-1-yl]acetamide?
The InChIKey is PLGBSTJHJBWYDJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H17FN4O4/c1-14-22(27(29)30)20(31-25-14)11-6-15-12-26(19-5-3-2-4-18(15)19)13-21(28)24-17-9-7-16(23)8-10-17/h2-12H,13H2,1H3,(H,24,28)/b11-6+.
What are the key properties of N-(4-fluorophenyl)-2-[3-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]indol-1-yl]acetamide?
N-(4-fluorophenyl)-2-[3-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]indol-1-yl]acetamide has a molecular weight of 420.40 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[3-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]indol-1-yl]acetamide is sourced from PubChem (CID 17336739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).