N-(4-fluorophenyl)-2-[3-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]indol-1-yl]acetamide

C22H16FN5O5 — CID 2957270

IUPACN-(4-fluorophenyl)-2-[3-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]indol-1-yl]acetamide
SMILESO=C(Cn1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c2ccccc21)Nc1ccc(F)cc1
InChIInChI=1S/C22H16FN5O5/c23-14-6-8-15(9-7-14)24-19(29)12-27-11-13(16-3-1-2-4-18(16)27)5-10-17-20(28(32)33)21(30)26-22(31)25-17/h1-11H,12H2,(H,24,29)(H2,25,26,30,31)
InChIKeyPSDSNDLFWBHJAH-UHFFFAOYSA-N
MW449.40 g/mol
LogP2.87
Rot. Bonds6

About N-(4-fluorophenyl)-2-[3-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]indol-1-yl]acetamide

N-(4-fluorophenyl)-2-[3-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]indol-1-yl]acetamide (PubChem CID 2957270) has the molecular formula C22H16FN5O5 and a molecular weight of 449.40 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[3-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]indol-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[3-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]indol-1-yl]acetamide
PubChem CID2957270
Molecular FormulaC22H16FN5O5
Molecular Weight449.40 g/mol
Exact Mass449.11
IUPAC NameN-(4-fluorophenyl)-2-[3-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]indol-1-yl]acetamide
SMILESO=C(Cn1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c2ccccc21)Nc1ccc(F)cc1
InChIInChI=1S/C22H16FN5O5/c23-14-6-8-15(9-7-14)24-19(29)12-27-11-13(16-3-1-2-4-18(16)27)5-10-17-20(28(32)33)21(30)26-22(31)25-17/h1-11H,12H2,(H,24,29)(H2,25,26,30,31)
InChIKeyPSDSNDLFWBHJAH-UHFFFAOYSA-N
XLogP2.87
TPSA142.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 52.87
H-Bond Donors ≤ 53
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-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]indol-1-yl]acetamide
CID 17336739
5-nitro-6-[(E)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]ethenyl]-1H-pyrimidine-2,4-dione
CID 126331362
6-[2-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2956082
N-(4-chlorophenyl)-2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetamide
CID 1004063
N-(4-fluorophenyl)-2-[3-[(3-oxo-1-benzothiophen-2-ylidene)methyl]indol-1-yl]acetamide
CID 3788355
2-[3-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
CID 126278617
2-[3-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
CID 126247431
N-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 3654678
2-[3-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)indol-1-yl]-N-(4-fluorophenyl)acetamide
CID 2983602
N-(4-acetamidophenyl)-2-(3-formylindol-1-yl)acetamide
CID 46858691
6-[(E)-2-[2-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126319306
N-(3-chloro-4-fluorophenyl)-2-(3-formylindol-1-yl)acetamide
CID 775578

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[3-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]indol-1-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[3-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]indol-1-yl]acetamide (CID 2957270) is N-(4-fluorophenyl)-2-[3-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]indol-1-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[3-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]indol-1-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[3-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]indol-1-yl]acetamide is O=C(Cn1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c2ccccc21)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[3-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]indol-1-yl]acetamide?
The InChIKey is PSDSNDLFWBHJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O5/c23-14-6-8-15(9-7-14)24-19(29)12-27-11-13(16-3-1-2-4-18(16)27)5-10-17-20(28(32)33)21(30)26-22(31)25-17/h1-11H,12H2,(H,24,29)(H2,25,26,30,31).
What are the key properties of N-(4-fluorophenyl)-2-[3-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]indol-1-yl]acetamide?
N-(4-fluorophenyl)-2-[3-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]indol-1-yl]acetamide has a molecular weight of 449.40 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[3-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]indol-1-yl]acetamide is sourced from PubChem (CID 2957270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).