5,7-dibromo-3-(1H-imidazol-2-ylmethylidene)-4-methyl-1H-indol-2-one

C13H9Br2N3O — CID 57307489

IUPAC5,7-dibromo-3-(1H-imidazol-2-ylmethylidene)-4-methyl-1H-indol-2-one
SMILESCc1c(Br)cc(Br)c2c1C(=Cc1ncc[nH]1)C(=O)N2
InChIInChI=1S/C13H9Br2N3O/c1-6-8(14)5-9(15)12-11(6)7(13(19)18-12)4-10-16-2-3-17-10/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyJKXGCTGTRAROMD-UHFFFAOYSA-N
MW383.04 g/mol
LogP3.74
Rot. Bonds1

About 5,7-dibromo-3-(1H-imidazol-2-ylmethylidene)-4-methyl-1H-indol-2-one

5,7-dibromo-3-(1H-imidazol-2-ylmethylidene)-4-methyl-1H-indol-2-one (PubChem CID 57307489) has the molecular formula C13H9Br2N3O and a molecular weight of 383.04 g/mol. Its IUPAC name is 5,7-dibromo-3-(1H-imidazol-2-ylmethylidene)-4-methyl-1H-indol-2-one.

Molecular Properties

Compound Name5,7-dibromo-3-(1H-imidazol-2-ylmethylidene)-4-methyl-1H-indol-2-one
PubChem CID57307489
Molecular FormulaC13H9Br2N3O
Molecular Weight383.04 g/mol
Exact Mass380.91
IUPAC Name5,7-dibromo-3-(1H-imidazol-2-ylmethylidene)-4-methyl-1H-indol-2-one
SMILESCc1c(Br)cc(Br)c2c1C(=Cc1ncc[nH]1)C(=O)N2
InChIInChI=1S/C13H9Br2N3O/c1-6-8(14)5-9(15)12-11(6)7(13(19)18-12)4-10-16-2-3-17-10/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyJKXGCTGTRAROMD-UHFFFAOYSA-N
XLogP3.74
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.04
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-3-(1H-imidazol-2-ylmethylidene)-4-methyl-1H-indol-2-one?
The IUPAC name of 5,7-dibromo-3-(1H-imidazol-2-ylmethylidene)-4-methyl-1H-indol-2-one (CID 57307489) is 5,7-dibromo-3-(1H-imidazol-2-ylmethylidene)-4-methyl-1H-indol-2-one.
What is the SMILES notation for 5,7-dibromo-3-(1H-imidazol-2-ylmethylidene)-4-methyl-1H-indol-2-one?
The canonical SMILES for 5,7-dibromo-3-(1H-imidazol-2-ylmethylidene)-4-methyl-1H-indol-2-one is Cc1c(Br)cc(Br)c2c1C(=Cc1ncc[nH]1)C(=O)N2.
What is the InChIKey of 5,7-dibromo-3-(1H-imidazol-2-ylmethylidene)-4-methyl-1H-indol-2-one?
The InChIKey is JKXGCTGTRAROMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2N3O/c1-6-8(14)5-9(15)12-11(6)7(13(19)18-12)4-10-16-2-3-17-10/h2-5H,1H3,(H,16,17)(H,18,19).
What are the key properties of 5,7-dibromo-3-(1H-imidazol-2-ylmethylidene)-4-methyl-1H-indol-2-one?
5,7-dibromo-3-(1H-imidazol-2-ylmethylidene)-4-methyl-1H-indol-2-one has a molecular weight of 383.04 g/mol, XLogP of 3.74, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-3-(1H-imidazol-2-ylmethylidene)-4-methyl-1H-indol-2-one is sourced from PubChem (CID 57307489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).