(3Z)-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one

C26H21Br2Cl2NO2 — CID 126117128

About (3Z)-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one

(3Z)-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one (PubChem CID 126117128) has the molecular formula C26H21Br2Cl2NO2 and a molecular weight of 610.17 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
• PubChem CID: 126117128
• Molecular Formula: C26H21Br2Cl2NO2
• Molecular Weight: 610.17 g/mol
• Exact Mass: 606.93
• IUPAC Name: (3Z)-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
• SMILES: CC(C)CN1C(=O)/C(=C\c2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)c2ccccc21
• InChI: InChI=1S/C26H21Br2Cl2NO2/c1-15(2)13-31-24-6-4-3-5-18(24)19(26(31)32)9-17-10-20(27)25(21(28)11-17)33-14-16-7-8-22(29)23(30)12-16/h3-12,15H,13-14H2,1-2H3/b19-9-
• InChIKey: GWAJYADXDSKGNU-OCKHKDLRSA-N
• XLogP: 8.64
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.17
LogP ≤ 5	8.64
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-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one?

The IUPAC name of (3Z)-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one (CID 126117128) is (3Z)-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one.

What is the SMILES notation for (3Z)-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one?

The canonical SMILES for (3Z)-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one is CC(C)CN1C(=O)/C(=C\c2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)c2ccccc21.

What is the InChIKey of (3Z)-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one?

The InChIKey is GWAJYADXDSKGNU-OCKHKDLRSA-N. The full InChI is InChI=1S/C26H21Br2Cl2NO2/c1-15(2)13-31-24-6-4-3-5-18(24)19(26(31)32)9-17-10-20(27)25(21(28)11-17)33-14-16-7-8-22(29)23(30)12-16/h3-12,15H,13-14H2,1-2H3/b19-9-.

What are the key properties of (3Z)-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one?

(3Z)-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one has a molecular weight of 610.17 g/mol, XLogP of 8.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one is sourced from PubChem (CID 126117128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).