2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide

C20H17F4N3O3 — CID 55762267

IUPAC2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F
InChIInChI=1S/C20H17F4N3O3/c1-12-15(16-8-14(21)6-7-17(16)25-12)9-19(28)26(11-20(22,23)24)10-13-4-2-3-5-18(13)27(29)30/h2-8,25H,9-11H2,1H3
InChIKeyILAHJXKJUHJYPS-UHFFFAOYSA-N
MW423.37 g/mol
LogP4.66
Rot. Bonds6

About 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide

2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 55762267) has the molecular formula C20H17F4N3O3 and a molecular weight of 423.37 g/mol. Its IUPAC name is 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID55762267
Molecular FormulaC20H17F4N3O3
Molecular Weight423.37 g/mol
Exact Mass423.12
IUPAC Name2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F
InChIInChI=1S/C20H17F4N3O3/c1-12-15(16-8-14(21)6-7-17(16)25-12)9-19(28)26(11-20(22,23)24)10-13-4-2-3-5-18(13)27(29)30/h2-8,25H,9-11H2,1H3
InChIKeyILAHJXKJUHJYPS-UHFFFAOYSA-N
XLogP4.66
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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

N-[2-(dimethylamino)ethyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-fluorophenyl)methyl]acetamide
CID 16673637
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N,N-dimethylacetamide
CID 31968622
4-(5-methylthiophen-2-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 55762461
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55664792
ethyl 2,4-dimethyl-5-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 55664793
N-ethyl-2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(3-methylphenyl)acetamide
CID 113211908
1-(4-fluorophenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 112831048
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55923742
2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55762365
3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 55664217
N-(2-tert-butylphenyl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
CID 113211880
N-(3,5-dimethylphenyl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
CID 31901245

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 55762267) is 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide is Cc1[nH]c2ccc(F)cc2c1CC(=O)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F.
What is the InChIKey of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is ILAHJXKJUHJYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O3/c1-12-15(16-8-14(21)6-7-17(16)25-12)9-19(28)26(11-20(22,23)24)10-13-4-2-3-5-18(13)27(29)30/h2-8,25H,9-11H2,1H3.
What are the key properties of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 423.37 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 55762267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).