methyl 2-[3-(2,6-dimethylphenyl)indazol-1-yl]acetate

C18H18N2O2 — CID 118565701

IUPACmethyl 2-[3-(2,6-dimethylphenyl)indazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(-c2c(C)cccc2C)c2ccccc21
InChIInChI=1S/C18H18N2O2/c1-12-7-6-8-13(2)17(12)18-14-9-4-5-10-15(14)20(19-18)11-16(21)22-3/h4-10H,11H2,1-3H3
InChIKeyYAATWNYHSHZYAM-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.49
Rot. Bonds3

About methyl 2-[3-(2,6-dimethylphenyl)indazol-1-yl]acetate

methyl 2-[3-(2,6-dimethylphenyl)indazol-1-yl]acetate (PubChem CID 118565701) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 2-[3-(2,6-dimethylphenyl)indazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(2,6-dimethylphenyl)indazol-1-yl]acetate
PubChem CID118565701
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Namemethyl 2-[3-(2,6-dimethylphenyl)indazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(-c2c(C)cccc2C)c2ccccc21
InChIInChI=1S/C18H18N2O2/c1-12-7-6-8-13(2)17(12)18-14-9-4-5-10-15(14)20(19-18)11-16(21)22-3/h4-10H,11H2,1-3H3
InChIKeyYAATWNYHSHZYAM-UHFFFAOYSA-N
XLogP3.49
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2,6-dimethylphenyl)indazol-1-yl]acetate?
The IUPAC name of methyl 2-[3-(2,6-dimethylphenyl)indazol-1-yl]acetate (CID 118565701) is methyl 2-[3-(2,6-dimethylphenyl)indazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-(2,6-dimethylphenyl)indazol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-(2,6-dimethylphenyl)indazol-1-yl]acetate is COC(=O)Cn1nc(-c2c(C)cccc2C)c2ccccc21.
What is the InChIKey of methyl 2-[3-(2,6-dimethylphenyl)indazol-1-yl]acetate?
The InChIKey is YAATWNYHSHZYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-12-7-6-8-13(2)17(12)18-14-9-4-5-10-15(14)20(19-18)11-16(21)22-3/h4-10H,11H2,1-3H3.
What are the key properties of methyl 2-[3-(2,6-dimethylphenyl)indazol-1-yl]acetate?
methyl 2-[3-(2,6-dimethylphenyl)indazol-1-yl]acetate has a molecular weight of 294.35 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2,6-dimethylphenyl)indazol-1-yl]acetate is sourced from PubChem (CID 118565701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).