(3E)-5-bromo-3-[[4-(2-morpholin-4-ylethoxy)-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one

C27H33BrN2O3 — CID 22500316

About (3E)-5-bromo-3-[[4-(2-morpholin-4-ylethoxy)-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one

(3E)-5-bromo-3-[[4-(2-morpholin-4-ylethoxy)-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one (PubChem CID 22500316) has the molecular formula C27H33BrN2O3 and a molecular weight of 513.48 g/mol. Its IUPAC name is (3E)-5-bromo-3-[[4-(2-morpholin-4-ylethoxy)-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

• Compound Name: (3E)-5-bromo-3-[[4-(2-morpholin-4-ylethoxy)-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
• PubChem CID: 22500316
• Molecular Formula: C27H33BrN2O3
• Molecular Weight: 513.48 g/mol
• Exact Mass: 512.17
• IUPAC Name: (3E)-5-bromo-3-[[4-(2-morpholin-4-ylethoxy)-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
• SMILES: CC(C)c1cc(/C=C2/C(=O)Nc3ccc(Br)cc32)cc(C(C)C)c1OCCN1CCOCC1
• InChI: InChI=1S/C27H33BrN2O3/c1-17(2)21-13-19(15-24-23-16-20(28)5-6-25(23)29-27(24)31)14-22(18(3)4)26(21)33-12-9-30-7-10-32-11-8-30/h5-6,13-18H,7-12H2,1-4H3,(H,29,31)/b24-15+
• InChIKey: YQEFCTATXIGGHC-BUVRLJJBSA-N
• XLogP: 5.90
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.48
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (3E)-5-bromo-3-[[4-(2-morpholin-4-ylethoxy)-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one?

The IUPAC name of (3E)-5-bromo-3-[[4-(2-morpholin-4-ylethoxy)-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one (CID 22500316) is (3E)-5-bromo-3-[[4-(2-morpholin-4-ylethoxy)-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one.

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

The canonical SMILES for (3E)-5-bromo-3-[[4-(2-morpholin-4-ylethoxy)-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one is CC(C)c1cc(/C=C2/C(=O)Nc3ccc(Br)cc32)cc(C(C)C)c1OCCN1CCOCC1.

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

The InChIKey is YQEFCTATXIGGHC-BUVRLJJBSA-N. The full InChI is InChI=1S/C27H33BrN2O3/c1-17(2)21-13-19(15-24-23-16-20(28)5-6-25(23)29-27(24)31)14-22(18(3)4)26(21)33-12-9-30-7-10-32-11-8-30/h5-6,13-18H,7-12H2,1-4H3,(H,29,31)/b24-15+.

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

(3E)-5-bromo-3-[[4-(2-morpholin-4-ylethoxy)-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one has a molecular weight of 513.48 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-5-bromo-3-[[4-(2-morpholin-4-ylethoxy)-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 22500316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).