3-(1H-benzimidazol-2-yl)-5-iodo-1-[(4-methoxyphenyl)methyl]indazole

C22H17IN4O — CID 135685751

IUPAC3-(1H-benzimidazol-2-yl)-5-iodo-1-[(4-methoxyphenyl)methyl]indazole
SMILESCOc1ccc(Cn2nc(-c3nc4ccccc4[nH]3)c3cc(I)ccc32)cc1
InChIInChI=1S/C22H17IN4O/c1-28-16-9-6-14(7-10-16)13-27-20-11-8-15(23)12-17(20)21(26-27)22-24-18-4-2-3-5-19(18)25-22/h2-12H,13H2,1H3,(H,24,25)
InChIKeyYVONWWQPFDELLK-UHFFFAOYSA-N
MW480.31 g/mol
LogP5.24
Rot. Bonds4

About 3-(1H-benzimidazol-2-yl)-5-iodo-1-[(4-methoxyphenyl)methyl]indazole

3-(1H-benzimidazol-2-yl)-5-iodo-1-[(4-methoxyphenyl)methyl]indazole (PubChem CID 135685751) has the molecular formula C22H17IN4O and a molecular weight of 480.31 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-5-iodo-1-[(4-methoxyphenyl)methyl]indazole.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-5-iodo-1-[(4-methoxyphenyl)methyl]indazole
PubChem CID135685751
Molecular FormulaC22H17IN4O
Molecular Weight480.31 g/mol
Exact Mass480.04
IUPAC Name3-(1H-benzimidazol-2-yl)-5-iodo-1-[(4-methoxyphenyl)methyl]indazole
SMILESCOc1ccc(Cn2nc(-c3nc4ccccc4[nH]3)c3cc(I)ccc32)cc1
InChIInChI=1S/C22H17IN4O/c1-28-16-9-6-14(7-10-16)13-27-20-11-8-15(23)12-17(20)21(26-27)22-24-18-4-2-3-5-19(18)25-22/h2-12H,13H2,1H3,(H,24,25)
InChIKeyYVONWWQPFDELLK-UHFFFAOYSA-N
XLogP5.24
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.31
LogP ≤ 55.24
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-iodo-1-[(4-methoxyphenyl)methyl]indazole?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-5-iodo-1-[(4-methoxyphenyl)methyl]indazole (CID 135685751) is 3-(1H-benzimidazol-2-yl)-5-iodo-1-[(4-methoxyphenyl)methyl]indazole.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-5-iodo-1-[(4-methoxyphenyl)methyl]indazole?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-5-iodo-1-[(4-methoxyphenyl)methyl]indazole is COc1ccc(Cn2nc(-c3nc4ccccc4[nH]3)c3cc(I)ccc32)cc1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-5-iodo-1-[(4-methoxyphenyl)methyl]indazole?
The InChIKey is YVONWWQPFDELLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17IN4O/c1-28-16-9-6-14(7-10-16)13-27-20-11-8-15(23)12-17(20)21(26-27)22-24-18-4-2-3-5-19(18)25-22/h2-12H,13H2,1H3,(H,24,25).
What are the key properties of 3-(1H-benzimidazol-2-yl)-5-iodo-1-[(4-methoxyphenyl)methyl]indazole?
3-(1H-benzimidazol-2-yl)-5-iodo-1-[(4-methoxyphenyl)methyl]indazole has a molecular weight of 480.31 g/mol, XLogP of 5.24, 4 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-iodo-1-[(4-methoxyphenyl)methyl]indazole is sourced from PubChem (CID 135685751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).