6-iodo-1-methyl-3-(1-methylbenzimidazol-2-yl)indazole

C16H13IN4 — CID 22978211

IUPAC6-iodo-1-methyl-3-(1-methylbenzimidazol-2-yl)indazole
SMILESCn1nc(-c2nc3ccccc3n2C)c2ccc(I)cc21
InChIInChI=1S/C16H13IN4/c1-20-13-6-4-3-5-12(13)18-16(20)15-11-8-7-10(17)9-14(11)21(2)19-15/h3-9H,1-2H3
InChIKeyXIKGIDPJJNACKC-UHFFFAOYSA-N
MW388.21 g/mol
LogP3.73
Rot. Bonds1

About 6-iodo-1-methyl-3-(1-methylbenzimidazol-2-yl)indazole

6-iodo-1-methyl-3-(1-methylbenzimidazol-2-yl)indazole (PubChem CID 22978211) has the molecular formula C16H13IN4 and a molecular weight of 388.21 g/mol. Its IUPAC name is 6-iodo-1-methyl-3-(1-methylbenzimidazol-2-yl)indazole.

Molecular Properties

Compound Name6-iodo-1-methyl-3-(1-methylbenzimidazol-2-yl)indazole
PubChem CID22978211
Molecular FormulaC16H13IN4
Molecular Weight388.21 g/mol
Exact Mass388.02
IUPAC Name6-iodo-1-methyl-3-(1-methylbenzimidazol-2-yl)indazole
SMILESCn1nc(-c2nc3ccccc3n2C)c2ccc(I)cc21
InChIInChI=1S/C16H13IN4/c1-20-13-6-4-3-5-12(13)18-16(20)15-11-8-7-10(17)9-14(11)21(2)19-15/h3-9H,1-2H3
InChIKeyXIKGIDPJJNACKC-UHFFFAOYSA-N
XLogP3.73
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-1-methyl-3-(1-methylbenzimidazol-2-yl)indazole?
The IUPAC name of 6-iodo-1-methyl-3-(1-methylbenzimidazol-2-yl)indazole (CID 22978211) is 6-iodo-1-methyl-3-(1-methylbenzimidazol-2-yl)indazole.
What is the SMILES notation for 6-iodo-1-methyl-3-(1-methylbenzimidazol-2-yl)indazole?
The canonical SMILES for 6-iodo-1-methyl-3-(1-methylbenzimidazol-2-yl)indazole is Cn1nc(-c2nc3ccccc3n2C)c2ccc(I)cc21.
What is the InChIKey of 6-iodo-1-methyl-3-(1-methylbenzimidazol-2-yl)indazole?
The InChIKey is XIKGIDPJJNACKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN4/c1-20-13-6-4-3-5-12(13)18-16(20)15-11-8-7-10(17)9-14(11)21(2)19-15/h3-9H,1-2H3.
What are the key properties of 6-iodo-1-methyl-3-(1-methylbenzimidazol-2-yl)indazole?
6-iodo-1-methyl-3-(1-methylbenzimidazol-2-yl)indazole has a molecular weight of 388.21 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-1-methyl-3-(1-methylbenzimidazol-2-yl)indazole is sourced from PubChem (CID 22978211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).