(3E)-3-[[N-(azepan-4-yl)-3-(trifluoromethyl)anilino]methylidene]-4-fluoro-1H-indol-2-one

C22H21F4N3O — CID 69272128

IUPAC(3E)-3-[[N-(azepan-4-yl)-3-(trifluoromethyl)anilino]methylidene]-4-fluoro-1H-indol-2-one
SMILESO=C1Nc2cccc(F)c2/C1=C\N(c1cccc(C(F)(F)F)c1)C1CCCNCC1
InChIInChI=1S/C22H21F4N3O/c23-18-7-2-8-19-20(18)17(21(30)28-19)13-29(15-6-3-10-27-11-9-15)16-5-1-4-14(12-16)22(24,25)26/h1-2,4-5,7-8,12-13,15,27H,3,6,9-11H2,(H,28,30)/b17-13+
InChIKeyBIJNDBHNWHOLKT-GHRIWEEISA-N
MW419.42 g/mol
LogP4.79
Rot. Bonds3

About (3E)-3-[[N-(azepan-4-yl)-3-(trifluoromethyl)anilino]methylidene]-4-fluoro-1H-indol-2-one

(3E)-3-[[N-(azepan-4-yl)-3-(trifluoromethyl)anilino]methylidene]-4-fluoro-1H-indol-2-one (PubChem CID 69272128) has the molecular formula C22H21F4N3O and a molecular weight of 419.42 g/mol. Its IUPAC name is (3E)-3-[[N-(azepan-4-yl)-3-(trifluoromethyl)anilino]methylidene]-4-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[N-(azepan-4-yl)-3-(trifluoromethyl)anilino]methylidene]-4-fluoro-1H-indol-2-one
PubChem CID69272128
Molecular FormulaC22H21F4N3O
Molecular Weight419.42 g/mol
Exact Mass419.16
IUPAC Name(3E)-3-[[N-(azepan-4-yl)-3-(trifluoromethyl)anilino]methylidene]-4-fluoro-1H-indol-2-one
SMILESO=C1Nc2cccc(F)c2/C1=C\N(c1cccc(C(F)(F)F)c1)C1CCCNCC1
InChIInChI=1S/C22H21F4N3O/c23-18-7-2-8-19-20(18)17(21(30)28-19)13-29(15-6-3-10-27-11-9-15)16-5-1-4-14(12-16)22(24,25)26/h1-2,4-5,7-8,12-13,15,27H,3,6,9-11H2,(H,28,30)/b17-13+
InChIKeyBIJNDBHNWHOLKT-GHRIWEEISA-N
XLogP4.79
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[N-(azepan-4-yl)-3-(trifluoromethyl)anilino]methylidene]-4-fluoro-1H-indol-2-one?
The IUPAC name of (3E)-3-[[N-(azepan-4-yl)-3-(trifluoromethyl)anilino]methylidene]-4-fluoro-1H-indol-2-one (CID 69272128) is (3E)-3-[[N-(azepan-4-yl)-3-(trifluoromethyl)anilino]methylidene]-4-fluoro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[N-(azepan-4-yl)-3-(trifluoromethyl)anilino]methylidene]-4-fluoro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[N-(azepan-4-yl)-3-(trifluoromethyl)anilino]methylidene]-4-fluoro-1H-indol-2-one is O=C1Nc2cccc(F)c2/C1=C\N(c1cccc(C(F)(F)F)c1)C1CCCNCC1.
What is the InChIKey of (3E)-3-[[N-(azepan-4-yl)-3-(trifluoromethyl)anilino]methylidene]-4-fluoro-1H-indol-2-one?
The InChIKey is BIJNDBHNWHOLKT-GHRIWEEISA-N. The full InChI is InChI=1S/C22H21F4N3O/c23-18-7-2-8-19-20(18)17(21(30)28-19)13-29(15-6-3-10-27-11-9-15)16-5-1-4-14(12-16)22(24,25)26/h1-2,4-5,7-8,12-13,15,27H,3,6,9-11H2,(H,28,30)/b17-13+.
What are the key properties of (3E)-3-[[N-(azepan-4-yl)-3-(trifluoromethyl)anilino]methylidene]-4-fluoro-1H-indol-2-one?
(3E)-3-[[N-(azepan-4-yl)-3-(trifluoromethyl)anilino]methylidene]-4-fluoro-1H-indol-2-one has a molecular weight of 419.42 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[N-(azepan-4-yl)-3-(trifluoromethyl)anilino]methylidene]-4-fluoro-1H-indol-2-one is sourced from PubChem (CID 69272128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).