3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-phenylindol-2-one

C31H23ClN2O2 — CID 3456664

About 3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-phenylindol-2-one

3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-phenylindol-2-one (PubChem CID 3456664) has the molecular formula C31H23ClN2O2 and a molecular weight of 490.99 g/mol. Its IUPAC name is 3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-phenylindol-2-one.

Molecular Properties

• Compound Name: 3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-phenylindol-2-one
• PubChem CID: 3456664
• Molecular Formula: C31H23ClN2O2
• Molecular Weight: 490.99 g/mol
• Exact Mass: 490.14
• IUPAC Name: 3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-phenylindol-2-one
• SMILES: O=C1C(=Cc2cn(CCOc3ccc(Cl)cc3)c3ccccc23)c2ccccc2N1c1ccccc1
• InChI: InChI=1S/C31H23ClN2O2/c32-23-14-16-25(17-15-23)36-19-18-33-21-22(26-10-4-6-12-29(26)33)20-28-27-11-5-7-13-30(27)34(31(28)35)24-8-2-1-3-9-24/h1-17,20-21H,18-19H2
• InChIKey: PKHVIVCXAZGYPG-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 34.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.99
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
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 3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-phenylindol-2-one?

The IUPAC name of 3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-phenylindol-2-one (CID 3456664) is 3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-phenylindol-2-one.

What is the SMILES notation for 3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-phenylindol-2-one?

The canonical SMILES for 3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-phenylindol-2-one is O=C1C(=Cc2cn(CCOc3ccc(Cl)cc3)c3ccccc23)c2ccccc2N1c1ccccc1.

What is the InChIKey of 3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-phenylindol-2-one?

The InChIKey is PKHVIVCXAZGYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClN2O2/c32-23-14-16-25(17-15-23)36-19-18-33-21-22(26-10-4-6-12-29(26)33)20-28-27-11-5-7-13-30(27)34(31(28)35)24-8-2-1-3-9-24/h1-17,20-21H,18-19H2.

What are the key properties of 3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-phenylindol-2-one?

3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-phenylindol-2-one has a molecular weight of 490.99 g/mol, XLogP of 7.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-phenylindol-2-one is sourced from PubChem (CID 3456664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).