(3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

C28H23F3N2O2 — CID 21374105

About (3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

(3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 21374105) has the molecular formula C28H23F3N2O2 and a molecular weight of 476.50 g/mol. Its IUPAC name is (3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

• Compound Name: (3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
• PubChem CID: 21374105
• Molecular Formula: C28H23F3N2O2
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.17
• IUPAC Name: (3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
• SMILES: Cc1ccc(OCCn2cc(/C=C3/C(=O)Nc4cc(C(F)(F)F)ccc43)c3ccccc32)cc1C
• InChI: InChI=1S/C28H23F3N2O2/c1-17-7-9-21(13-18(17)2)35-12-11-33-16-19(22-5-3-4-6-26(22)33)14-24-23-10-8-20(28(29,30)31)15-25(23)32-27(24)34/h3-10,13-16H,11-12H2,1-2H3,(H,32,34)/b24-14+
• InChIKey: GHTNKDKYQDLKBK-ZVHZXABRSA-N
• XLogP: 6.85
• TPSA: 43.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.50
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?

The IUPAC name of (3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (CID 21374105) is (3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

What is the SMILES notation for (3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?

The canonical SMILES for (3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is Cc1ccc(OCCn2cc(/C=C3/C(=O)Nc4cc(C(F)(F)F)ccc43)c3ccccc32)cc1C.

What is the InChIKey of (3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?

The InChIKey is GHTNKDKYQDLKBK-ZVHZXABRSA-N. The full InChI is InChI=1S/C28H23F3N2O2/c1-17-7-9-21(13-18(17)2)35-12-11-33-16-19(22-5-3-4-6-26(22)33)14-24-23-10-8-20(28(29,30)31)15-25(23)32-27(24)34/h3-10,13-16H,11-12H2,1-2H3,(H,32,34)/b24-14+.

What are the key properties of (3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?

(3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 476.50 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 21374105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).