4-(3,5-dimethylphenoxy)-5-(indazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one

C22H20IN3O2 — CID 44596563

IUPAC4-(3,5-dimethylphenoxy)-5-(indazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one
SMILESCc1cc(C)cc(Oc2c(Cn3ncc4ccccc43)c(C)[nH]c(=O)c2I)c1
InChIInChI=1S/C22H20IN3O2/c1-13-8-14(2)10-17(9-13)28-21-18(15(3)25-22(27)20(21)23)12-26-19-7-5-4-6-16(19)11-24-26/h4-11H,12H2,1-3H3,(H,25,27)
InChIKeyOPRQNSFAIOZFII-UHFFFAOYSA-N
MW485.33 g/mol
LogP5.10
Rot. Bonds4

About 4-(3,5-dimethylphenoxy)-5-(indazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one

4-(3,5-dimethylphenoxy)-5-(indazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one (PubChem CID 44596563) has the molecular formula C22H20IN3O2 and a molecular weight of 485.33 g/mol. Its IUPAC name is 4-(3,5-dimethylphenoxy)-5-(indazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(3,5-dimethylphenoxy)-5-(indazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one
PubChem CID44596563
Molecular FormulaC22H20IN3O2
Molecular Weight485.33 g/mol
Exact Mass485.06
IUPAC Name4-(3,5-dimethylphenoxy)-5-(indazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one
SMILESCc1cc(C)cc(Oc2c(Cn3ncc4ccccc43)c(C)[nH]c(=O)c2I)c1
InChIInChI=1S/C22H20IN3O2/c1-13-8-14(2)10-17(9-13)28-21-18(15(3)25-22(27)20(21)23)12-26-19-7-5-4-6-16(19)11-24-26/h4-11H,12H2,1-3H3,(H,25,27)
InChIKeyOPRQNSFAIOZFII-UHFFFAOYSA-N
XLogP5.10
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.33
LogP ≤ 55.10
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 4-(3,5-dimethylphenoxy)-5-(indazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one?
The IUPAC name of 4-(3,5-dimethylphenoxy)-5-(indazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one (CID 44596563) is 4-(3,5-dimethylphenoxy)-5-(indazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 4-(3,5-dimethylphenoxy)-5-(indazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 4-(3,5-dimethylphenoxy)-5-(indazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one is Cc1cc(C)cc(Oc2c(Cn3ncc4ccccc43)c(C)[nH]c(=O)c2I)c1.
What is the InChIKey of 4-(3,5-dimethylphenoxy)-5-(indazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one?
The InChIKey is OPRQNSFAIOZFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20IN3O2/c1-13-8-14(2)10-17(9-13)28-21-18(15(3)25-22(27)20(21)23)12-26-19-7-5-4-6-16(19)11-24-26/h4-11H,12H2,1-3H3,(H,25,27).
What are the key properties of 4-(3,5-dimethylphenoxy)-5-(indazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one?
4-(3,5-dimethylphenoxy)-5-(indazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one has a molecular weight of 485.33 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenoxy)-5-(indazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 44596563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).