(3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one

C24H24INO3 — CID 126128596

About (3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one

(3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one (PubChem CID 126128596) has the molecular formula C24H24INO3 and a molecular weight of 501.36 g/mol. Its IUPAC name is (3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
• PubChem CID: 126128596
• Molecular Formula: C24H24INO3
• Molecular Weight: 501.36 g/mol
• Exact Mass: 501.08
• IUPAC Name: (3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
• SMILES: C#CCOc1c(I)cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc1OCC
• InChI: InChI=1S/C24H24INO3/c1-5-11-29-23-20(25)13-17(14-22(23)28-6-2)12-19-18-9-7-8-10-21(18)26(24(19)27)15-16(3)4/h1,7-10,12-14,16H,6,11,15H2,2-4H3/b19-12-
• InChIKey: XFZVOHYHXDXGFE-UNOMPAQXSA-N
• XLogP: 5.25
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.36
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one?

The IUPAC name of (3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one (CID 126128596) is (3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one.

What is the SMILES notation for (3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one?

The canonical SMILES for (3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one is C#CCOc1c(I)cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc1OCC.

What is the InChIKey of (3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one?

The InChIKey is XFZVOHYHXDXGFE-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H24INO3/c1-5-11-29-23-20(25)13-17(14-22(23)28-6-2)12-19-18-9-7-8-10-21(18)26(24(19)27)15-16(3)4/h1,7-10,12-14,16H,6,11,15H2,2-4H3/b19-12-.

What are the key properties of (3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one?

(3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one has a molecular weight of 501.36 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one is sourced from PubChem (CID 126128596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).