(3E)-6-amino-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one

C22H26N2O2 — CID 22500204

About (3E)-6-amino-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one

(3E)-6-amino-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one (PubChem CID 22500204) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (3E)-6-amino-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

• Compound Name: (3E)-6-amino-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
• PubChem CID: 22500204
• Molecular Formula: C22H26N2O2
• Molecular Weight: 350.46 g/mol
• Exact Mass: 350.20
• IUPAC Name: (3E)-6-amino-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
• SMILES: COc1c(C(C)C)cc(/C=C2/C(=O)Nc3cc(N)ccc32)cc1C(C)C
• InChI: InChI=1S/C22H26N2O2/c1-12(2)17-8-14(9-18(13(3)4)21(17)26-5)10-19-16-7-6-15(23)11-20(16)24-22(19)25/h6-13H,23H2,1-5H3,(H,24,25)/b19-10+
• InChIKey: CRQJYEIONDSPEK-VXLYETTFSA-N
• XLogP: 5.02
• TPSA: 64.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.46
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 (3E)-6-amino-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one?

The IUPAC name of (3E)-6-amino-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one (CID 22500204) is (3E)-6-amino-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one.

What is the SMILES notation for (3E)-6-amino-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one?

The canonical SMILES for (3E)-6-amino-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one is COc1c(C(C)C)cc(/C=C2/C(=O)Nc3cc(N)ccc32)cc1C(C)C.

What is the InChIKey of (3E)-6-amino-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one?

The InChIKey is CRQJYEIONDSPEK-VXLYETTFSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-12(2)17-8-14(9-18(13(3)4)21(17)26-5)10-19-16-7-6-15(23)11-20(16)24-22(19)25/h6-13H,23H2,1-5H3,(H,24,25)/b19-10+.

What are the key properties of (3E)-6-amino-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one?

(3E)-6-amino-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one has a molecular weight of 350.46 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-6-amino-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 22500204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).