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

C25H21IN4O — CID 135685749

IUPAC5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazole
SMILESCOc1ccc(Cn2nc(-c3nc(-c4ccccc4)c(C)[nH]3)c3cc(I)ccc32)cc1
InChIInChI=1S/C25H21IN4O/c1-16-23(18-6-4-3-5-7-18)28-25(27-16)24-21-14-19(26)10-13-22(21)30(29-24)15-17-8-11-20(31-2)12-9-17/h3-14H,15H2,1-2H3,(H,27,28)
InChIKeyNAAMKMJNFORPAO-UHFFFAOYSA-N
MW520.37 g/mol
LogP6.06
Rot. Bonds5

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

5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazole (PubChem CID 135685749) has the molecular formula C25H21IN4O and a molecular weight of 520.37 g/mol. Its IUPAC name is 5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazole.

Molecular Properties

Compound Name5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazole
PubChem CID135685749
Molecular FormulaC25H21IN4O
Molecular Weight520.37 g/mol
Exact Mass520.08
IUPAC Name5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazole
SMILESCOc1ccc(Cn2nc(-c3nc(-c4ccccc4)c(C)[nH]3)c3cc(I)ccc32)cc1
InChIInChI=1S/C25H21IN4O/c1-16-23(18-6-4-3-5-7-18)28-25(27-16)24-21-14-19(26)10-13-22(21)30(29-24)15-17-8-11-20(31-2)12-9-17/h3-14H,15H2,1-2H3,(H,27,28)
InChIKeyNAAMKMJNFORPAO-UHFFFAOYSA-N
XLogP6.06
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.37
LogP ≤ 56.06
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 5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazole?
The IUPAC name of 5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazole (CID 135685749) is 5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazole.
What is the SMILES notation for 5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazole?
The canonical SMILES for 5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazole is COc1ccc(Cn2nc(-c3nc(-c4ccccc4)c(C)[nH]3)c3cc(I)ccc32)cc1.
What is the InChIKey of 5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazole?
The InChIKey is NAAMKMJNFORPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21IN4O/c1-16-23(18-6-4-3-5-7-18)28-25(27-16)24-21-14-19(26)10-13-22(21)30(29-24)15-17-8-11-20(31-2)12-9-17/h3-14H,15H2,1-2H3,(H,27,28).
What are the key properties of 5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazole?
5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazole has a molecular weight of 520.37 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazole is sourced from PubChem (CID 135685749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).