[2-(2,5-dimethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate

C18H16N2O3 — CID 2638049

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2n[nH]c3ccccc23)c1
InChIInChI=1S/C18H16N2O3/c1-11-7-8-12(2)14(9-11)16(21)10-23-18(22)17-13-5-3-4-6-15(13)19-20-17/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyFUYWXJRZCJMGCQ-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.22
Rot. Bonds4

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 2638049) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID2638049
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2n[nH]c3ccccc23)c1
InChIInChI=1S/C18H16N2O3/c1-11-7-8-12(2)14(9-11)16(21)10-23-18(22)17-13-5-3-4-6-15(13)19-20-17/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyFUYWXJRZCJMGCQ-UHFFFAOYSA-N
XLogP3.22
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate (CID 2638049) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate is Cc1ccc(C)c(C(=O)COC(=O)c2n[nH]c3ccccc23)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is FUYWXJRZCJMGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-11-7-8-12(2)14(9-11)16(21)10-23-18(22)17-13-5-3-4-6-15(13)19-20-17/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 308.34 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 2638049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).