5-bromo-4-methyl-3-[(4-phenylphenyl)methylidene]-1H-indol-2-one

C22H16BrNO — CID 57225450

IUPAC5-bromo-4-methyl-3-[(4-phenylphenyl)methylidene]-1H-indol-2-one
SMILESCc1c(Br)ccc2c1C(=Cc1ccc(-c3ccccc3)cc1)C(=O)N2
InChIInChI=1S/C22H16BrNO/c1-14-19(23)11-12-20-21(14)18(22(25)24-20)13-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-13H,1H3,(H,24,25)
InChIKeyJJFSWBPSEXBNTB-UHFFFAOYSA-N
MW390.28 g/mol
LogP5.92
Rot. Bonds2

About 5-bromo-4-methyl-3-[(4-phenylphenyl)methylidene]-1H-indol-2-one

5-bromo-4-methyl-3-[(4-phenylphenyl)methylidene]-1H-indol-2-one (PubChem CID 57225450) has the molecular formula C22H16BrNO and a molecular weight of 390.28 g/mol. Its IUPAC name is 5-bromo-4-methyl-3-[(4-phenylphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-4-methyl-3-[(4-phenylphenyl)methylidene]-1H-indol-2-one
PubChem CID57225450
Molecular FormulaC22H16BrNO
Molecular Weight390.28 g/mol
Exact Mass389.04
IUPAC Name5-bromo-4-methyl-3-[(4-phenylphenyl)methylidene]-1H-indol-2-one
SMILESCc1c(Br)ccc2c1C(=Cc1ccc(-c3ccccc3)cc1)C(=O)N2
InChIInChI=1S/C22H16BrNO/c1-14-19(23)11-12-20-21(14)18(22(25)24-20)13-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-13H,1H3,(H,24,25)
InChIKeyJJFSWBPSEXBNTB-UHFFFAOYSA-N
XLogP5.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.28
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-3-[(4-phenylphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 5-bromo-4-methyl-3-[(4-phenylphenyl)methylidene]-1H-indol-2-one (CID 57225450) is 5-bromo-4-methyl-3-[(4-phenylphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-bromo-4-methyl-3-[(4-phenylphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5-bromo-4-methyl-3-[(4-phenylphenyl)methylidene]-1H-indol-2-one is Cc1c(Br)ccc2c1C(=Cc1ccc(-c3ccccc3)cc1)C(=O)N2.
What is the InChIKey of 5-bromo-4-methyl-3-[(4-phenylphenyl)methylidene]-1H-indol-2-one?
The InChIKey is JJFSWBPSEXBNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrNO/c1-14-19(23)11-12-20-21(14)18(22(25)24-20)13-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-13H,1H3,(H,24,25).
What are the key properties of 5-bromo-4-methyl-3-[(4-phenylphenyl)methylidene]-1H-indol-2-one?
5-bromo-4-methyl-3-[(4-phenylphenyl)methylidene]-1H-indol-2-one has a molecular weight of 390.28 g/mol, XLogP of 5.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-3-[(4-phenylphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 57225450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).