[2-(4-ethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate

C18H16N2O3 — CID 2116799

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCCc1ccc(C(=O)COC(=O)c2n[nH]c3ccccc23)cc1
InChIInChI=1S/C18H16N2O3/c1-2-12-7-9-13(10-8-12)16(21)11-23-18(22)17-14-5-3-4-6-15(14)19-20-17/h3-10H,2,11H2,1H3,(H,19,20)
InChIKeyBZQFSNYTGFRWES-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.16
Rot. Bonds5

About [2-(4-ethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate

[2-(4-ethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 2116799) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID2116799
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCCc1ccc(C(=O)COC(=O)c2n[nH]c3ccccc23)cc1
InChIInChI=1S/C18H16N2O3/c1-2-12-7-9-13(10-8-12)16(21)11-23-18(22)17-14-5-3-4-6-15(14)19-20-17/h3-10H,2,11H2,1H3,(H,19,20)
InChIKeyBZQFSNYTGFRWES-UHFFFAOYSA-N
XLogP3.16
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate (CID 2116799) is [2-(4-ethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate is CCc1ccc(C(=O)COC(=O)c2n[nH]c3ccccc23)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is BZQFSNYTGFRWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-2-12-7-9-13(10-8-12)16(21)11-23-18(22)17-14-5-3-4-6-15(14)19-20-17/h3-10H,2,11H2,1H3,(H,19,20).
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-(4-ethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 308.34 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 2116799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).