2-[2-(2-hydroxyacetyl)-4-(1H-indazol-4-yl)-6-methoxyphenoxy]-N,N-dimethylacetamide

C20H21N3O5 — CID 166594724

IUPAC2-[2-(2-hydroxyacetyl)-4-(1H-indazol-4-yl)-6-methoxyphenoxy]-N,N-dimethylacetamide
SMILESCOc1cc(-c2cccc3[nH]ncc23)cc(C(=O)CO)c1OCC(=O)N(C)C
InChIInChI=1S/C20H21N3O5/c1-23(2)19(26)11-28-20-14(17(25)10-24)7-12(8-18(20)27-3)13-5-4-6-16-15(13)9-21-22-16/h4-9,24H,10-11H2,1-3H3,(H,21,22)
InChIKeyQKKLFJAJDJQQHM-UHFFFAOYSA-N
MW383.40 g/mol
LogP1.88
Rot. Bonds7

About 2-[2-(2-hydroxyacetyl)-4-(1H-indazol-4-yl)-6-methoxyphenoxy]-N,N-dimethylacetamide

2-[2-(2-hydroxyacetyl)-4-(1H-indazol-4-yl)-6-methoxyphenoxy]-N,N-dimethylacetamide (PubChem CID 166594724) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[2-(2-hydroxyacetyl)-4-(1H-indazol-4-yl)-6-methoxyphenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-(2-hydroxyacetyl)-4-(1H-indazol-4-yl)-6-methoxyphenoxy]-N,N-dimethylacetamide
PubChem CID166594724
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name2-[2-(2-hydroxyacetyl)-4-(1H-indazol-4-yl)-6-methoxyphenoxy]-N,N-dimethylacetamide
SMILESCOc1cc(-c2cccc3[nH]ncc23)cc(C(=O)CO)c1OCC(=O)N(C)C
InChIInChI=1S/C20H21N3O5/c1-23(2)19(26)11-28-20-14(17(25)10-24)7-12(8-18(20)27-3)13-5-4-6-16-15(13)9-21-22-16/h4-9,24H,10-11H2,1-3H3,(H,21,22)
InChIKeyQKKLFJAJDJQQHM-UHFFFAOYSA-N
XLogP1.88
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyacetyl)-4-(1H-indazol-4-yl)-6-methoxyphenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[2-(2-hydroxyacetyl)-4-(1H-indazol-4-yl)-6-methoxyphenoxy]-N,N-dimethylacetamide (CID 166594724) is 2-[2-(2-hydroxyacetyl)-4-(1H-indazol-4-yl)-6-methoxyphenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-(2-hydroxyacetyl)-4-(1H-indazol-4-yl)-6-methoxyphenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-(2-hydroxyacetyl)-4-(1H-indazol-4-yl)-6-methoxyphenoxy]-N,N-dimethylacetamide is COc1cc(-c2cccc3[nH]ncc23)cc(C(=O)CO)c1OCC(=O)N(C)C.
What is the InChIKey of 2-[2-(2-hydroxyacetyl)-4-(1H-indazol-4-yl)-6-methoxyphenoxy]-N,N-dimethylacetamide?
The InChIKey is QKKLFJAJDJQQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-23(2)19(26)11-28-20-14(17(25)10-24)7-12(8-18(20)27-3)13-5-4-6-16-15(13)9-21-22-16/h4-9,24H,10-11H2,1-3H3,(H,21,22).
What are the key properties of 2-[2-(2-hydroxyacetyl)-4-(1H-indazol-4-yl)-6-methoxyphenoxy]-N,N-dimethylacetamide?
2-[2-(2-hydroxyacetyl)-4-(1H-indazol-4-yl)-6-methoxyphenoxy]-N,N-dimethylacetamide has a molecular weight of 383.40 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyacetyl)-4-(1H-indazol-4-yl)-6-methoxyphenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 166594724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).