2-[3-[5-ethyl-2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide

C23H21FN6O3 — CID 130208307

IUPAC2-[3-[5-ethyl-2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide
SMILESCCc1cnc(Nc2cc([N+](=O)[O-])c(F)cc2C)nc1-c1cn(CC(N)=O)c2ccccc12
InChIInChI=1S/C23H21FN6O3/c1-3-14-10-26-23(27-18-9-20(30(32)33)17(24)8-13(18)2)28-22(14)16-11-29(12-21(25)31)19-7-5-4-6-15(16)19/h4-11H,3,12H2,1-2H3,(H2,25,31)(H,26,27,28)
InChIKeySPEYKVSVZDOXNE-UHFFFAOYSA-N
MW448.46 g/mol
LogP4.25
Rot. Bonds7

About 2-[3-[5-ethyl-2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide

2-[3-[5-ethyl-2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide (PubChem CID 130208307) has the molecular formula C23H21FN6O3 and a molecular weight of 448.46 g/mol. Its IUPAC name is 2-[3-[5-ethyl-2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[5-ethyl-2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide
PubChem CID130208307
Molecular FormulaC23H21FN6O3
Molecular Weight448.46 g/mol
Exact Mass448.17
IUPAC Name2-[3-[5-ethyl-2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide
SMILESCCc1cnc(Nc2cc([N+](=O)[O-])c(F)cc2C)nc1-c1cn(CC(N)=O)c2ccccc12
InChIInChI=1S/C23H21FN6O3/c1-3-14-10-26-23(27-18-9-20(30(32)33)17(24)8-13(18)2)28-22(14)16-11-29(12-21(25)31)19-7-5-4-6-15(16)19/h4-11H,3,12H2,1-2H3,(H2,25,31)(H,26,27,28)
InChIKeySPEYKVSVZDOXNE-UHFFFAOYSA-N
XLogP4.25
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-[5-ethyl-2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide;methane
CID 161177840
1-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one
CID 159619127
2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidine-5-carbonitrile
CID 130398627
2-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]indol-1-yl]acetamide;methane
CID 159212255
N-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide
CID 159400210
5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 71239282
potassium;hydride;potassiopotassium;propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidine-5-carboxylate
CID 157237730
methyl 4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carboxylate
CID 118618290
4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-(4-fluoro-2-methyl-5-nitrophenyl)-5-pyrrolidin-1-ylpyrimidin-2-amine
CID 129222160
N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide
CID 118618137
carbon dioxide;4-(1,4-dimethylindol-3-yl)-N-(4-fluoro-2-methyl-5-nitrophenyl)pyrimidin-2-amine
CID 158143329
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine
CID 130412923

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-ethyl-2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide?
The IUPAC name of 2-[3-[5-ethyl-2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide (CID 130208307) is 2-[3-[5-ethyl-2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide.
What is the SMILES notation for 2-[3-[5-ethyl-2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide?
The canonical SMILES for 2-[3-[5-ethyl-2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide is CCc1cnc(Nc2cc([N+](=O)[O-])c(F)cc2C)nc1-c1cn(CC(N)=O)c2ccccc12.
What is the InChIKey of 2-[3-[5-ethyl-2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide?
The InChIKey is SPEYKVSVZDOXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O3/c1-3-14-10-26-23(27-18-9-20(30(32)33)17(24)8-13(18)2)28-22(14)16-11-29(12-21(25)31)19-7-5-4-6-15(16)19/h4-11H,3,12H2,1-2H3,(H2,25,31)(H,26,27,28).
What are the key properties of 2-[3-[5-ethyl-2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide?
2-[3-[5-ethyl-2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide has a molecular weight of 448.46 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-ethyl-2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide is sourced from PubChem (CID 130208307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).