(3E)-6-chloro-3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one

C25H18Cl2N2O2 — CID 21370122

About (3E)-6-chloro-3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one

(3E)-6-chloro-3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one (PubChem CID 21370122) has the molecular formula C25H18Cl2N2O2 and a molecular weight of 449.34 g/mol. Its IUPAC name is (3E)-6-chloro-3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one.

Molecular Properties

• Compound Name: (3E)-6-chloro-3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one
• PubChem CID: 21370122
• Molecular Formula: C25H18Cl2N2O2
• Molecular Weight: 449.34 g/mol
• Exact Mass: 448.07
• IUPAC Name: (3E)-6-chloro-3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one
• SMILES: O=C1Nc2cc(Cl)ccc2/C1=C\c1cn(CCOc2ccc(Cl)cc2)c2ccccc12
• InChI: InChI=1S/C25H18Cl2N2O2/c26-17-5-8-19(9-6-17)31-12-11-29-15-16(20-3-1-2-4-24(20)29)13-22-21-10-7-18(27)14-23(21)28-25(22)30/h1-10,13-15H,11-12H2,(H,28,30)/b22-13+
• InChIKey: OURGVDWMYVGSNK-LPYMAVHISA-N
• XLogP: 6.52
• TPSA: 43.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.34
LogP ≤ 5	6.52
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)-6-chloro-3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one?

The IUPAC name of (3E)-6-chloro-3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one (CID 21370122) is (3E)-6-chloro-3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one.

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

The canonical SMILES for (3E)-6-chloro-3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one is O=C1Nc2cc(Cl)ccc2/C1=C\c1cn(CCOc2ccc(Cl)cc2)c2ccccc12.

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

The InChIKey is OURGVDWMYVGSNK-LPYMAVHISA-N. The full InChI is InChI=1S/C25H18Cl2N2O2/c26-17-5-8-19(9-6-17)31-12-11-29-15-16(20-3-1-2-4-24(20)29)13-22-21-10-7-18(27)14-23(21)28-25(22)30/h1-10,13-15H,11-12H2,(H,28,30)/b22-13+.

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

(3E)-6-chloro-3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one has a molecular weight of 449.34 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-6-chloro-3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 21370122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).