ethyl 1-butanoylindazole-3-carboxylate

C14H16N2O3 — CID 53357865

IUPACethyl 1-butanoylindazole-3-carboxylate
SMILESCCCC(=O)n1nc(C(=O)OCC)c2ccccc21
InChIInChI=1S/C14H16N2O3/c1-3-7-12(17)16-11-9-6-5-8-10(11)13(15-16)14(18)19-4-2/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyBEBRMDOKWTVVIE-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.65
Rot. Bonds4

About ethyl 1-butanoylindazole-3-carboxylate

ethyl 1-butanoylindazole-3-carboxylate (PubChem CID 53357865) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl 1-butanoylindazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-butanoylindazole-3-carboxylate
PubChem CID53357865
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Nameethyl 1-butanoylindazole-3-carboxylate
SMILESCCCC(=O)n1nc(C(=O)OCC)c2ccccc21
InChIInChI=1S/C14H16N2O3/c1-3-7-12(17)16-11-9-6-5-8-10(11)13(15-16)14(18)19-4-2/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyBEBRMDOKWTVVIE-UHFFFAOYSA-N
XLogP2.65
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-butanoylindazole-3-carboxylate?
The IUPAC name of ethyl 1-butanoylindazole-3-carboxylate (CID 53357865) is ethyl 1-butanoylindazole-3-carboxylate.
What is the SMILES notation for ethyl 1-butanoylindazole-3-carboxylate?
The canonical SMILES for ethyl 1-butanoylindazole-3-carboxylate is CCCC(=O)n1nc(C(=O)OCC)c2ccccc21.
What is the InChIKey of ethyl 1-butanoylindazole-3-carboxylate?
The InChIKey is BEBRMDOKWTVVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-7-12(17)16-11-9-6-5-8-10(11)13(15-16)14(18)19-4-2/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of ethyl 1-butanoylindazole-3-carboxylate?
ethyl 1-butanoylindazole-3-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-butanoylindazole-3-carboxylate is sourced from PubChem (CID 53357865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).