2,2,2-trifluoro-1-(1-methyl-6-nitroindol-3-yl)ethanone

C11H7F3N2O3 — CID 59335033

IUPAC2,2,2-trifluoro-1-(1-methyl-6-nitroindol-3-yl)ethanone
SMILESCn1cc(C(=O)C(F)(F)F)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C11H7F3N2O3/c1-15-5-8(10(17)11(12,13)14)7-3-2-6(16(18)19)4-9(7)15/h2-5H,1H3
InChIKeyWRMIGTAVYLRMLC-UHFFFAOYSA-N
MW272.18 g/mol
LogP2.83
Rot. Bonds2

About 2,2,2-trifluoro-1-(1-methyl-6-nitroindol-3-yl)ethanone

2,2,2-trifluoro-1-(1-methyl-6-nitroindol-3-yl)ethanone (PubChem CID 59335033) has the molecular formula C11H7F3N2O3 and a molecular weight of 272.18 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(1-methyl-6-nitroindol-3-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(1-methyl-6-nitroindol-3-yl)ethanone
PubChem CID59335033
Molecular FormulaC11H7F3N2O3
Molecular Weight272.18 g/mol
Exact Mass272.04
IUPAC Name2,2,2-trifluoro-1-(1-methyl-6-nitroindol-3-yl)ethanone
SMILESCn1cc(C(=O)C(F)(F)F)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C11H7F3N2O3/c1-15-5-8(10(17)11(12,13)14)7-3-2-6(16(18)19)4-9(7)15/h2-5H,1H3
InChIKeyWRMIGTAVYLRMLC-UHFFFAOYSA-N
XLogP2.83
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-(1-methyl-6-nitroindol-3-yl)-2-oxopropanamide
CID 141039316
1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;1-benzyl-6-nitro-3-(3,3,3-trifluoro-1-phenylprop-1-en-2-yl)indole
CID 161203408
1-methyl-5-nitro-N-phenylindole-3-carboxamide
CID 19375024
methyl 2-(1-methyl-5-nitroindol-3-yl)-2-oxoacetate
CID 10849035
1-(1-methyl-5-nitroindol-3-yl)-2-piperidin-1-ylethane-1,2-dione
CID 68608898
tert-butyl 3-(dimethylcarbamoyl)-6-nitroindole-1-carboxylate
CID 59335002
1,2-dimethyl-6-nitroindole-3-carboxylic acid
CID 105493943
1-(6-fluoro-1-methylindol-3-yl)ethanone
CID 16751568
[3-(1-methyl-6-nitroindol-3-yl)-2,5-dioxo-4-[1-(piperidine-4-carbonyl)indol-3-yl]pyrrol-1-yl] 2,2,2-trifluoroacetate
CID 87990666
1-(2-methoxy-4-nitrophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 3836810
5-nitro-2-(trifluoromethoxy)benzamide
CID 131869132
3-acetyl-1-methylindole-6-carboxylic acid
CID 59337680

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(1-methyl-6-nitroindol-3-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(1-methyl-6-nitroindol-3-yl)ethanone (CID 59335033) is 2,2,2-trifluoro-1-(1-methyl-6-nitroindol-3-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(1-methyl-6-nitroindol-3-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(1-methyl-6-nitroindol-3-yl)ethanone is Cn1cc(C(=O)C(F)(F)F)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2,2,2-trifluoro-1-(1-methyl-6-nitroindol-3-yl)ethanone?
The InChIKey is WRMIGTAVYLRMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3/c1-15-5-8(10(17)11(12,13)14)7-3-2-6(16(18)19)4-9(7)15/h2-5H,1H3.
What are the key properties of 2,2,2-trifluoro-1-(1-methyl-6-nitroindol-3-yl)ethanone?
2,2,2-trifluoro-1-(1-methyl-6-nitroindol-3-yl)ethanone has a molecular weight of 272.18 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(1-methyl-6-nitroindol-3-yl)ethanone is sourced from PubChem (CID 59335033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).