(3E)-3-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one

C14H9F3N4O3 — CID 134812957

IUPAC(3E)-3-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCn1c([N+](=O)[O-])cnc1/C=C1/C(=O)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H9F3N4O3/c1-20-11(18-6-12(20)21(23)24)5-9-8-3-2-7(14(15,16)17)4-10(8)19-13(9)22/h2-6H,1H3,(H,19,22)/b9-5+
InChIKeyWGDSOWAQLRMGNX-WEVVVXLNSA-N
MW338.25 g/mol
LogP2.84
Rot. Bonds2

About (3E)-3-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one

(3E)-3-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 134812957) has the molecular formula C14H9F3N4O3 and a molecular weight of 338.25 g/mol. Its IUPAC name is (3E)-3-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
PubChem CID134812957
Molecular FormulaC14H9F3N4O3
Molecular Weight338.25 g/mol
Exact Mass338.06
IUPAC Name(3E)-3-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCn1c([N+](=O)[O-])cnc1/C=C1/C(=O)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H9F3N4O3/c1-20-11(18-6-12(20)21(23)24)5-9-8-3-2-7(14(15,16)17)4-10(8)19-13(9)22/h2-6H,1H3,(H,19,22)/b9-5+
InChIKeyWGDSOWAQLRMGNX-WEVVVXLNSA-N
XLogP2.84
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of (3E)-3-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one (CID 134812957) is (3E)-3-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one is Cn1c([N+](=O)[O-])cnc1/C=C1/C(=O)Nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of (3E)-3-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is WGDSOWAQLRMGNX-WEVVVXLNSA-N. The full InChI is InChI=1S/C14H9F3N4O3/c1-20-11(18-6-12(20)21(23)24)5-9-8-3-2-7(14(15,16)17)4-10(8)19-13(9)22/h2-6H,1H3,(H,19,22)/b9-5+.
What are the key properties of (3E)-3-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
(3E)-3-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 338.25 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 134812957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).