ethyl 7-methyl-6-oxo-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate

C14H14F3N3O3 — CID 67937782

IUPACethyl 7-methyl-6-oxo-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate
SMILESCCOC(=O)C1(C)C(=O)Nc2cc3c(cc21)NC(C(F)(F)F)N3
InChIInChI=1S/C14H14F3N3O3/c1-3-23-12(22)13(2)6-4-8-9(5-7(6)20-11(13)21)19-10(18-8)14(15,16)17/h4-5,10,18-19H,3H2,1-2H3,(H,20,21)
InChIKeyVMIQJBIKYWEGIW-UHFFFAOYSA-N
MW329.28 g/mol
LogP2.19
Rot. Bonds2

About ethyl 7-methyl-6-oxo-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate

ethyl 7-methyl-6-oxo-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate (PubChem CID 67937782) has the molecular formula C14H14F3N3O3 and a molecular weight of 329.28 g/mol. Its IUPAC name is ethyl 7-methyl-6-oxo-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-6-oxo-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate
PubChem CID67937782
Molecular FormulaC14H14F3N3O3
Molecular Weight329.28 g/mol
Exact Mass329.10
IUPAC Nameethyl 7-methyl-6-oxo-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate
SMILESCCOC(=O)C1(C)C(=O)Nc2cc3c(cc21)NC(C(F)(F)F)N3
InChIInChI=1S/C14H14F3N3O3/c1-3-23-12(22)13(2)6-4-8-9(5-7(6)20-11(13)21)19-10(18-8)14(15,16)17/h4-5,10,18-19H,3H2,1-2H3,(H,20,21)
InChIKeyVMIQJBIKYWEGIW-UHFFFAOYSA-N
XLogP2.19
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-6-oxo-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate?
The IUPAC name of ethyl 7-methyl-6-oxo-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate (CID 67937782) is ethyl 7-methyl-6-oxo-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate.
What is the SMILES notation for ethyl 7-methyl-6-oxo-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate?
The canonical SMILES for ethyl 7-methyl-6-oxo-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate is CCOC(=O)C1(C)C(=O)Nc2cc3c(cc21)NC(C(F)(F)F)N3.
What is the InChIKey of ethyl 7-methyl-6-oxo-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate?
The InChIKey is VMIQJBIKYWEGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O3/c1-3-23-12(22)13(2)6-4-8-9(5-7(6)20-11(13)21)19-10(18-8)14(15,16)17/h4-5,10,18-19H,3H2,1-2H3,(H,20,21).
What are the key properties of ethyl 7-methyl-6-oxo-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate?
ethyl 7-methyl-6-oxo-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate has a molecular weight of 329.28 g/mol, XLogP of 2.19, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-6-oxo-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate is sourced from PubChem (CID 67937782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).