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

C26H21ClN2O3 — CID 6276779

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

(3E)-6-chloro-3-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one (PubChem CID 6276779) has the molecular formula C26H21ClN2O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is (3E)-6-chloro-3-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one.

Molecular Properties

• Compound Name: (3E)-6-chloro-3-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one
• PubChem CID: 6276779
• Molecular Formula: C26H21ClN2O3
• Molecular Weight: 444.92 g/mol
• Exact Mass: 444.12
• IUPAC Name: (3E)-6-chloro-3-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one
• SMILES: COc1ccc(OCCn2cc(/C=C3/C(=O)Nc4cc(Cl)ccc43)c3ccccc32)cc1
• InChI: InChI=1S/C26H21ClN2O3/c1-31-19-7-9-20(10-8-19)32-13-12-29-16-17(21-4-2-3-5-25(21)29)14-23-22-11-6-18(27)15-24(22)28-26(23)30/h2-11,14-16H,12-13H2,1H3,(H,28,30)/b23-14+
• InChIKey: CQEUEZFFRRNZQQ-OEAKJJBVSA-N
• XLogP: 5.88
• TPSA: 52.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.92
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one?

The IUPAC name of (3E)-6-chloro-3-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one (CID 6276779) is (3E)-6-chloro-3-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one.

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

The canonical SMILES for (3E)-6-chloro-3-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one is COc1ccc(OCCn2cc(/C=C3/C(=O)Nc4cc(Cl)ccc43)c3ccccc32)cc1.

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

The InChIKey is CQEUEZFFRRNZQQ-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H21ClN2O3/c1-31-19-7-9-20(10-8-19)32-13-12-29-16-17(21-4-2-3-5-25(21)29)14-23-22-11-6-18(27)15-24(22)28-26(23)30/h2-11,14-16H,12-13H2,1H3,(H,28,30)/b23-14+.

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

(3E)-6-chloro-3-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one has a molecular weight of 444.92 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-6-chloro-3-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 6276779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).