(3Z)-3-[(1-benzyl-5-bromoindol-3-yl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one

C30H19BrCl2N2O — CID 155811181

About (3Z)-3-[(1-benzyl-5-bromoindol-3-yl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one

(3Z)-3-[(1-benzyl-5-bromoindol-3-yl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one (PubChem CID 155811181) has the molecular formula C30H19BrCl2N2O and a molecular weight of 574.31 g/mol. Its IUPAC name is (3Z)-3-[(1-benzyl-5-bromoindol-3-yl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[(1-benzyl-5-bromoindol-3-yl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one
• PubChem CID: 155811181
• Molecular Formula: C30H19BrCl2N2O
• Molecular Weight: 574.31 g/mol
• Exact Mass: 572.01
• IUPAC Name: (3Z)-3-[(1-benzyl-5-bromoindol-3-yl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one
• SMILES: O=C1/C(=C\c2cn(Cc3ccccc3)c3ccc(Br)cc23)c2ccccc2N1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C30H19BrCl2N2O/c31-21-13-14-27-23(16-21)20(18-34(27)17-19-7-2-1-3-8-19)15-24-22-9-4-5-12-28(22)35(30(24)36)29-25(32)10-6-11-26(29)33/h1-16,18H,17H2/b24-15-
• InChIKey: FFFYFOCBTSTVPH-IWIPYMOSSA-N
• XLogP: 8.98
• TPSA: 25.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.31
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(1-benzyl-5-bromoindol-3-yl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one?

The IUPAC name of (3Z)-3-[(1-benzyl-5-bromoindol-3-yl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one (CID 155811181) is (3Z)-3-[(1-benzyl-5-bromoindol-3-yl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one.

What is the SMILES notation for (3Z)-3-[(1-benzyl-5-bromoindol-3-yl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one?

The canonical SMILES for (3Z)-3-[(1-benzyl-5-bromoindol-3-yl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one is O=C1/C(=C\c2cn(Cc3ccccc3)c3ccc(Br)cc23)c2ccccc2N1c1c(Cl)cccc1Cl.

What is the InChIKey of (3Z)-3-[(1-benzyl-5-bromoindol-3-yl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one?

The InChIKey is FFFYFOCBTSTVPH-IWIPYMOSSA-N. The full InChI is InChI=1S/C30H19BrCl2N2O/c31-21-13-14-27-23(16-21)20(18-34(27)17-19-7-2-1-3-8-19)15-24-22-9-4-5-12-28(22)35(30(24)36)29-25(32)10-6-11-26(29)33/h1-16,18H,17H2/b24-15-.

What are the key properties of (3Z)-3-[(1-benzyl-5-bromoindol-3-yl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one?

(3Z)-3-[(1-benzyl-5-bromoindol-3-yl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one has a molecular weight of 574.31 g/mol, XLogP of 8.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[(1-benzyl-5-bromoindol-3-yl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one is sourced from PubChem (CID 155811181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).