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

C27H21F3N2O2 — CID 21374021

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

(3E)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 21374021) has the molecular formula C27H21F3N2O2 and a molecular weight of 462.47 g/mol. Its IUPAC name is (3E)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

• Compound Name: (3E)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
• PubChem CID: 21374021
• Molecular Formula: C27H21F3N2O2
• Molecular Weight: 462.47 g/mol
• Exact Mass: 462.16
• IUPAC Name: (3E)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
• SMILES: O=C1Nc2cc(C(F)(F)F)ccc2/C1=C\c1cn(CCCOc2ccccc2)c2ccccc12
• InChI: InChI=1S/C27H21F3N2O2/c28-27(29,30)19-11-12-22-23(26(33)31-24(22)16-19)15-18-17-32(25-10-5-4-9-21(18)25)13-6-14-34-20-7-2-1-3-8-20/h1-5,7-12,15-17H,6,13-14H2,(H,31,33)/b23-15+
• InChIKey: XLYAMKJISHDWHY-HZHRSRAPSA-N
• XLogP: 6.62
• TPSA: 43.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.47
LogP ≤ 5	6.62
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3E)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (CID 21374021) is (3E)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

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

The canonical SMILES for (3E)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is O=C1Nc2cc(C(F)(F)F)ccc2/C1=C\c1cn(CCCOc2ccccc2)c2ccccc12.

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

The InChIKey is XLYAMKJISHDWHY-HZHRSRAPSA-N. The full InChI is InChI=1S/C27H21F3N2O2/c28-27(29,30)19-11-12-22-23(26(33)31-24(22)16-19)15-18-17-32(25-10-5-4-9-21(18)25)13-6-14-34-20-7-2-1-3-8-20/h1-5,7-12,15-17H,6,13-14H2,(H,31,33)/b23-15+.

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

(3E)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 462.47 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 21374021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).