ethyl 3-benzylindazole-3-carboxylate

C17H16N2O2 — CID 24767761

IUPACethyl 3-benzylindazole-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)N=Nc2ccccc21
InChIInChI=1S/C17H16N2O2/c1-2-21-16(20)17(12-13-8-4-3-5-9-13)14-10-6-7-11-15(14)18-19-17/h3-11H,2,12H2,1H3
InChIKeyDMMMKACIRLRMMO-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.79
Rot. Bonds4

About ethyl 3-benzylindazole-3-carboxylate

ethyl 3-benzylindazole-3-carboxylate (PubChem CID 24767761) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is ethyl 3-benzylindazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzylindazole-3-carboxylate
PubChem CID24767761
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Nameethyl 3-benzylindazole-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)N=Nc2ccccc21
InChIInChI=1S/C17H16N2O2/c1-2-21-16(20)17(12-13-8-4-3-5-9-13)14-10-6-7-11-15(14)18-19-17/h3-11H,2,12H2,1H3
InChIKeyDMMMKACIRLRMMO-UHFFFAOYSA-N
XLogP3.79
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzylindazole-3-carboxylate?
The IUPAC name of ethyl 3-benzylindazole-3-carboxylate (CID 24767761) is ethyl 3-benzylindazole-3-carboxylate.
What is the SMILES notation for ethyl 3-benzylindazole-3-carboxylate?
The canonical SMILES for ethyl 3-benzylindazole-3-carboxylate is CCOC(=O)C1(Cc2ccccc2)N=Nc2ccccc21.
What is the InChIKey of ethyl 3-benzylindazole-3-carboxylate?
The InChIKey is DMMMKACIRLRMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-2-21-16(20)17(12-13-8-4-3-5-9-13)14-10-6-7-11-15(14)18-19-17/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 3-benzylindazole-3-carboxylate?
ethyl 3-benzylindazole-3-carboxylate has a molecular weight of 280.33 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzylindazole-3-carboxylate is sourced from PubChem (CID 24767761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).