5-iodo-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one

C22H24INO2 — CID 57066860

About 5-iodo-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one

5-iodo-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one (PubChem CID 57066860) has the molecular formula C22H24INO2 and a molecular weight of 461.34 g/mol. Its IUPAC name is 5-iodo-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

• Compound Name: 5-iodo-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
• PubChem CID: 57066860
• Molecular Formula: C22H24INO2
• Molecular Weight: 461.34 g/mol
• Exact Mass: 461.09
• IUPAC Name: 5-iodo-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
• SMILES: COc1c(C(C)C)cc(C=C2C(=O)Nc3ccc(I)cc32)cc1C(C)C
• InChI: InChI=1S/C22H24INO2/c1-12(2)16-8-14(9-17(13(3)4)21(16)26-5)10-19-18-11-15(23)6-7-20(18)24-22(19)25/h6-13H,1-5H3,(H,24,25)
• InChIKey: JWMYULWYCWSYSM-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.34
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one?

The IUPAC name of 5-iodo-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one (CID 57066860) is 5-iodo-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one.

What is the SMILES notation for 5-iodo-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one?

The canonical SMILES for 5-iodo-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one is COc1c(C(C)C)cc(C=C2C(=O)Nc3ccc(I)cc32)cc1C(C)C.

What is the InChIKey of 5-iodo-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one?

The InChIKey is JWMYULWYCWSYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24INO2/c1-12(2)16-8-14(9-17(13(3)4)21(16)26-5)10-19-18-11-15(23)6-7-20(18)24-22(19)25/h6-13H,1-5H3,(H,24,25).

What are the key properties of 5-iodo-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one?

5-iodo-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one has a molecular weight of 461.34 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-iodo-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 57066860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).