2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]-N,N-dimethylacetamide

C18H17N3O3 — CID 156587568

IUPAC2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1ccc(-c2cccc3[nH]ncc23)cc1C=O
InChIInChI=1S/C18H17N3O3/c1-21(2)18(23)11-24-17-7-6-12(8-13(17)10-22)14-4-3-5-16-15(14)9-19-20-16/h3-10H,11H2,1-2H3,(H,19,20)
InChIKeyIXTRHVKNNCAPDT-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.51
Rot. Bonds5

About 2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]-N,N-dimethylacetamide

2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]-N,N-dimethylacetamide (PubChem CID 156587568) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]-N,N-dimethylacetamide
PubChem CID156587568
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1ccc(-c2cccc3[nH]ncc23)cc1C=O
InChIInChI=1S/C18H17N3O3/c1-21(2)18(23)11-24-17-7-6-12(8-13(17)10-22)14-4-3-5-16-15(14)9-19-20-16/h3-10H,11H2,1-2H3,(H,19,20)
InChIKeyIXTRHVKNNCAPDT-UHFFFAOYSA-N
XLogP2.51
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]-N,N-dimethylacetamide (CID 156587568) is 2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]-N,N-dimethylacetamide is CN(C)C(=O)COc1ccc(-c2cccc3[nH]ncc23)cc1C=O.
What is the InChIKey of 2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]-N,N-dimethylacetamide?
The InChIKey is IXTRHVKNNCAPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-21(2)18(23)11-24-17-7-6-12(8-13(17)10-22)14-4-3-5-16-15(14)9-19-20-16/h3-10H,11H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]-N,N-dimethylacetamide?
2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]-N,N-dimethylacetamide has a molecular weight of 323.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 156587568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).