3-(1H-benzimidazol-2-yl)-5-(2-iodo-3-methoxyphenyl)-1-methylindazole

C22H17IN4O — CID 135686900

IUPAC3-(1H-benzimidazol-2-yl)-5-(2-iodo-3-methoxyphenyl)-1-methylindazole
SMILESCOc1cccc(-c2ccc3c(c2)c(-c2nc4ccccc4[nH]2)nn3C)c1I
InChIInChI=1S/C22H17IN4O/c1-27-18-11-10-13(14-6-5-9-19(28-2)20(14)23)12-15(18)21(26-27)22-24-16-7-3-4-8-17(16)25-22/h3-12H,1-2H3,(H,24,25)
InChIKeyLLFIWQDZOIEFGI-UHFFFAOYSA-N
MW480.31 g/mol
LogP5.40
Rot. Bonds3

About 3-(1H-benzimidazol-2-yl)-5-(2-iodo-3-methoxyphenyl)-1-methylindazole

3-(1H-benzimidazol-2-yl)-5-(2-iodo-3-methoxyphenyl)-1-methylindazole (PubChem CID 135686900) has the molecular formula C22H17IN4O and a molecular weight of 480.31 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-5-(2-iodo-3-methoxyphenyl)-1-methylindazole.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-5-(2-iodo-3-methoxyphenyl)-1-methylindazole
PubChem CID135686900
Molecular FormulaC22H17IN4O
Molecular Weight480.31 g/mol
Exact Mass480.04
IUPAC Name3-(1H-benzimidazol-2-yl)-5-(2-iodo-3-methoxyphenyl)-1-methylindazole
SMILESCOc1cccc(-c2ccc3c(c2)c(-c2nc4ccccc4[nH]2)nn3C)c1I
InChIInChI=1S/C22H17IN4O/c1-27-18-11-10-13(14-6-5-9-19(28-2)20(14)23)12-15(18)21(26-27)22-24-16-7-3-4-8-17(16)25-22/h3-12H,1-2H3,(H,24,25)
InChIKeyLLFIWQDZOIEFGI-UHFFFAOYSA-N
XLogP5.40
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.31
LogP ≤ 55.40
H-Bond Donors ≤ 51
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 3-(1H-benzimidazol-2-yl)-5-(2-iodo-3-methoxyphenyl)-1-methylindazole?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-5-(2-iodo-3-methoxyphenyl)-1-methylindazole (CID 135686900) is 3-(1H-benzimidazol-2-yl)-5-(2-iodo-3-methoxyphenyl)-1-methylindazole.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-5-(2-iodo-3-methoxyphenyl)-1-methylindazole?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-5-(2-iodo-3-methoxyphenyl)-1-methylindazole is COc1cccc(-c2ccc3c(c2)c(-c2nc4ccccc4[nH]2)nn3C)c1I.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-5-(2-iodo-3-methoxyphenyl)-1-methylindazole?
The InChIKey is LLFIWQDZOIEFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17IN4O/c1-27-18-11-10-13(14-6-5-9-19(28-2)20(14)23)12-15(18)21(26-27)22-24-16-7-3-4-8-17(16)25-22/h3-12H,1-2H3,(H,24,25).
What are the key properties of 3-(1H-benzimidazol-2-yl)-5-(2-iodo-3-methoxyphenyl)-1-methylindazole?
3-(1H-benzimidazol-2-yl)-5-(2-iodo-3-methoxyphenyl)-1-methylindazole has a molecular weight of 480.31 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-5-(2-iodo-3-methoxyphenyl)-1-methylindazole is sourced from PubChem (CID 135686900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).