methyl 2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indole-6-carboxylate

C18H12F3NO3 — CID 73018720

IUPACmethyl 2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2=Cc1ccccc1C(F)(F)F
InChIInChI=1S/C18H12F3NO3/c1-25-17(24)11-6-7-12-13(16(23)22-15(12)9-11)8-10-4-2-3-5-14(10)18(19,20)21/h2-9H,1H3,(H,22,23)
InChIKeyWIOSQRCLNHASEZ-UHFFFAOYSA-N
MW347.29 g/mol
LogP3.98
Rot. Bonds2

About methyl 2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indole-6-carboxylate

methyl 2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indole-6-carboxylate (PubChem CID 73018720) has the molecular formula C18H12F3NO3 and a molecular weight of 347.29 g/mol. Its IUPAC name is methyl 2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indole-6-carboxylate
PubChem CID73018720
Molecular FormulaC18H12F3NO3
Molecular Weight347.29 g/mol
Exact Mass347.08
IUPAC Namemethyl 2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2=Cc1ccccc1C(F)(F)F
InChIInChI=1S/C18H12F3NO3/c1-25-17(24)11-6-7-12-13(16(23)22-15(12)9-11)8-10-4-2-3-5-14(10)18(19,20)21/h2-9H,1H3,(H,22,23)
InChIKeyWIOSQRCLNHASEZ-UHFFFAOYSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indole-6-carboxylate (CID 73018720) is methyl 2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2=Cc1ccccc1C(F)(F)F.
What is the InChIKey of methyl 2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indole-6-carboxylate?
The InChIKey is WIOSQRCLNHASEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO3/c1-25-17(24)11-6-7-12-13(16(23)22-15(12)9-11)8-10-4-2-3-5-14(10)18(19,20)21/h2-9H,1H3,(H,22,23).
What are the key properties of methyl 2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indole-6-carboxylate?
methyl 2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indole-6-carboxylate has a molecular weight of 347.29 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indole-6-carboxylate is sourced from PubChem (CID 73018720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).