2,2,2-trifluoroethyl 7-nitro-1H-indole-2-carboxylate

C11H7F3N2O4 — CID 51087549

IUPAC2,2,2-trifluoroethyl 7-nitro-1H-indole-2-carboxylate
SMILESO=C(OCC(F)(F)F)c1cc2cccc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C11H7F3N2O4/c12-11(13,14)5-20-10(17)7-4-6-2-1-3-8(16(18)19)9(6)15-7/h1-4,15H,5H2
InChIKeyCFKSDFMRHHBHPR-UHFFFAOYSA-N
MW288.18 g/mol
LogP2.80
Rot. Bonds3

About 2,2,2-trifluoroethyl 7-nitro-1H-indole-2-carboxylate

2,2,2-trifluoroethyl 7-nitro-1H-indole-2-carboxylate (PubChem CID 51087549) has the molecular formula C11H7F3N2O4 and a molecular weight of 288.18 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 7-nitro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 7-nitro-1H-indole-2-carboxylate
PubChem CID51087549
Molecular FormulaC11H7F3N2O4
Molecular Weight288.18 g/mol
Exact Mass288.04
IUPAC Name2,2,2-trifluoroethyl 7-nitro-1H-indole-2-carboxylate
SMILESO=C(OCC(F)(F)F)c1cc2cccc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C11H7F3N2O4/c12-11(13,14)5-20-10(17)7-4-6-2-1-3-8(16(18)19)9(6)15-7/h1-4,15H,5H2
InChIKeyCFKSDFMRHHBHPR-UHFFFAOYSA-N
XLogP2.80
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 52.80
H-Bond Donors ≤ 51
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

N-methoxy-N-methyl-7-nitro-1H-indole-2-carboxamide
CID 47266467
N-butyl-7-nitro-1H-indole-2-carboxamide
CID 2823660
ethyl 5-hydroxy-7-nitro-1H-indole-2-carboxylate
CID 57476196
(4-ethoxypiperidin-1-yl)-(7-nitro-1H-indol-2-yl)methanone
CID 51090848
ethyl 4-[2,2-dimethoxyethyl-(7-nitro-1H-indole-2-carbonyl)amino]benzoate
CID 169079731
ethyl 7-methyl-1H-indole-2-carboxylate
CID 1235155
1-[(7-nitro-1H-indole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 119176423
(8-nitro-2-oxo-1H-quinolin-3-yl) acetate
CID 13419757
2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfonylacetate
CID 3421449
N-[[1-(dimethylamino)cyclopentyl]methyl]-7-nitro-1H-indole-2-carboxamide
CID 51123998
(7-nitro-1H-indol-2-yl)-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 97081730
ethyl 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate
CID 141488772

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 7-nitro-1H-indole-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 7-nitro-1H-indole-2-carboxylate (CID 51087549) is 2,2,2-trifluoroethyl 7-nitro-1H-indole-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 7-nitro-1H-indole-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 7-nitro-1H-indole-2-carboxylate is O=C(OCC(F)(F)F)c1cc2cccc([N+](=O)[O-])c2[nH]1.
What is the InChIKey of 2,2,2-trifluoroethyl 7-nitro-1H-indole-2-carboxylate?
The InChIKey is CFKSDFMRHHBHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O4/c12-11(13,14)5-20-10(17)7-4-6-2-1-3-8(16(18)19)9(6)15-7/h1-4,15H,5H2.
What are the key properties of 2,2,2-trifluoroethyl 7-nitro-1H-indole-2-carboxylate?
2,2,2-trifluoroethyl 7-nitro-1H-indole-2-carboxylate has a molecular weight of 288.18 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 7-nitro-1H-indole-2-carboxylate is sourced from PubChem (CID 51087549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).