1-[2-(1-acetylindazol-3-yl)-5-bromobenzimidazol-1-yl]-2-iodoethanone

C18H12BrIN4O2 — CID 87747086

IUPAC1-[2-(1-acetylindazol-3-yl)-5-bromobenzimidazol-1-yl]-2-iodoethanone
SMILESCC(=O)n1nc(-c2nc3cc(Br)ccc3n2C(=O)CI)c2ccccc21
InChIInChI=1S/C18H12BrIN4O2/c1-10(25)24-14-5-3-2-4-12(14)17(22-24)18-21-13-8-11(19)6-7-15(13)23(18)16(26)9-20/h2-8H,9H2,1H3
InChIKeyWHMFIHGFGPRRKA-UHFFFAOYSA-N
MW523.13 g/mol
LogP4.55
Rot. Bonds2

About 1-[2-(1-acetylindazol-3-yl)-5-bromobenzimidazol-1-yl]-2-iodoethanone

1-[2-(1-acetylindazol-3-yl)-5-bromobenzimidazol-1-yl]-2-iodoethanone (PubChem CID 87747086) has the molecular formula C18H12BrIN4O2 and a molecular weight of 523.13 g/mol. Its IUPAC name is 1-[2-(1-acetylindazol-3-yl)-5-bromobenzimidazol-1-yl]-2-iodoethanone.

Molecular Properties

Compound Name1-[2-(1-acetylindazol-3-yl)-5-bromobenzimidazol-1-yl]-2-iodoethanone
PubChem CID87747086
Molecular FormulaC18H12BrIN4O2
Molecular Weight523.13 g/mol
Exact Mass521.92
IUPAC Name1-[2-(1-acetylindazol-3-yl)-5-bromobenzimidazol-1-yl]-2-iodoethanone
SMILESCC(=O)n1nc(-c2nc3cc(Br)ccc3n2C(=O)CI)c2ccccc21
InChIInChI=1S/C18H12BrIN4O2/c1-10(25)24-14-5-3-2-4-12(14)17(22-24)18-21-13-8-11(19)6-7-15(13)23(18)16(26)9-20/h2-8H,9H2,1H3
InChIKeyWHMFIHGFGPRRKA-UHFFFAOYSA-N
XLogP4.55
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.13
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-(1-acetylindazol-3-yl)-5-bromobenzimidazol-1-yl]-2-iodoethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-acetylindazol-3-yl)-5-bromobenzimidazol-1-yl]-2-iodoethanone?
The IUPAC name of 1-[2-(1-acetylindazol-3-yl)-5-bromobenzimidazol-1-yl]-2-iodoethanone (CID 87747086) is 1-[2-(1-acetylindazol-3-yl)-5-bromobenzimidazol-1-yl]-2-iodoethanone.
What is the SMILES notation for 1-[2-(1-acetylindazol-3-yl)-5-bromobenzimidazol-1-yl]-2-iodoethanone?
The canonical SMILES for 1-[2-(1-acetylindazol-3-yl)-5-bromobenzimidazol-1-yl]-2-iodoethanone is CC(=O)n1nc(-c2nc3cc(Br)ccc3n2C(=O)CI)c2ccccc21.
What is the InChIKey of 1-[2-(1-acetylindazol-3-yl)-5-bromobenzimidazol-1-yl]-2-iodoethanone?
The InChIKey is WHMFIHGFGPRRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrIN4O2/c1-10(25)24-14-5-3-2-4-12(14)17(22-24)18-21-13-8-11(19)6-7-15(13)23(18)16(26)9-20/h2-8H,9H2,1H3.
What are the key properties of 1-[2-(1-acetylindazol-3-yl)-5-bromobenzimidazol-1-yl]-2-iodoethanone?
1-[2-(1-acetylindazol-3-yl)-5-bromobenzimidazol-1-yl]-2-iodoethanone has a molecular weight of 523.13 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-acetylindazol-3-yl)-5-bromobenzimidazol-1-yl]-2-iodoethanone is sourced from PubChem (CID 87747086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).