(3Z)-3-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(2-methylpropyl)indol-2-one

C30H26BrNO2 — CID 126125228

About (3Z)-3-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(2-methylpropyl)indol-2-one

(3Z)-3-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(2-methylpropyl)indol-2-one (PubChem CID 126125228) has the molecular formula C30H26BrNO2 and a molecular weight of 512.45 g/mol. Its IUPAC name is (3Z)-3-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(2-methylpropyl)indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
• PubChem CID: 126125228
• Molecular Formula: C30H26BrNO2
• Molecular Weight: 512.45 g/mol
• Exact Mass: 511.11
• IUPAC Name: (3Z)-3-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
• SMILES: CC(C)CN1C(=O)/C(=C\c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)c2ccccc21
• InChI: InChI=1S/C30H26BrNO2/c1-20(2)18-32-28-10-6-5-9-25(28)26(30(32)33)16-21-12-14-29(27(31)17-21)34-19-22-11-13-23-7-3-4-8-24(23)15-22/h3-17,20H,18-19H2,1-2H3/b26-16-
• InChIKey: QLUZBNMDNCPMIQ-QQXSKIMKSA-N
• XLogP: 7.72
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.45
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(2-methylpropyl)indol-2-one?

The IUPAC name of (3Z)-3-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(2-methylpropyl)indol-2-one (CID 126125228) is (3Z)-3-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(2-methylpropyl)indol-2-one.

What is the SMILES notation for (3Z)-3-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(2-methylpropyl)indol-2-one?

The canonical SMILES for (3Z)-3-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(2-methylpropyl)indol-2-one is CC(C)CN1C(=O)/C(=C\c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)c2ccccc21.

What is the InChIKey of (3Z)-3-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(2-methylpropyl)indol-2-one?

The InChIKey is QLUZBNMDNCPMIQ-QQXSKIMKSA-N. The full InChI is InChI=1S/C30H26BrNO2/c1-20(2)18-32-28-10-6-5-9-25(28)26(30(32)33)16-21-12-14-29(27(31)17-21)34-19-22-11-13-23-7-3-4-8-24(23)15-22/h3-17,20H,18-19H2,1-2H3/b26-16-.

What are the key properties of (3Z)-3-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(2-methylpropyl)indol-2-one?

(3Z)-3-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(2-methylpropyl)indol-2-one has a molecular weight of 512.45 g/mol, XLogP of 7.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(2-methylpropyl)indol-2-one is sourced from PubChem (CID 126125228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).