ethyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]propanoate

C18H25BN2O4 — CID 153048812

IUPACethyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]propanoate
SMILESCCOC(=O)CCn1ncc2c(B3OC(C)(C)C(C)(C)O3)cccc21
InChIInChI=1S/C18H25BN2O4/c1-6-23-16(22)10-11-21-15-9-7-8-14(13(15)12-20-21)19-24-17(2,3)18(4,5)25-19/h7-9,12H,6,10-11H2,1-5H3
InChIKeyVHDOFKZUCJDEBK-UHFFFAOYSA-N
MW344.22 g/mol
LogP2.29
Rot. Bonds5

About ethyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]propanoate

ethyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]propanoate (PubChem CID 153048812) has the molecular formula C18H25BN2O4 and a molecular weight of 344.22 g/mol. Its IUPAC name is ethyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]propanoate
PubChem CID153048812
Molecular FormulaC18H25BN2O4
Molecular Weight344.22 g/mol
Exact Mass344.19
IUPAC Nameethyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]propanoate
SMILESCCOC(=O)CCn1ncc2c(B3OC(C)(C)C(C)(C)O3)cccc21
InChIInChI=1S/C18H25BN2O4/c1-6-23-16(22)10-11-21-15-9-7-8-14(13(15)12-20-21)19-24-17(2,3)18(4,5)25-19/h7-9,12H,6,10-11H2,1-5H3
InChIKeyVHDOFKZUCJDEBK-UHFFFAOYSA-N
XLogP2.29
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]propanoate (CID 153048812) is ethyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]propanoate is CCOC(=O)CCn1ncc2c(B3OC(C)(C)C(C)(C)O3)cccc21.
What is the InChIKey of ethyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]propanoate?
The InChIKey is VHDOFKZUCJDEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O4/c1-6-23-16(22)10-11-21-15-9-7-8-14(13(15)12-20-21)19-24-17(2,3)18(4,5)25-19/h7-9,12H,6,10-11H2,1-5H3.
What are the key properties of ethyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]propanoate?
ethyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]propanoate has a molecular weight of 344.22 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]propanoate is sourced from PubChem (CID 153048812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).