[6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

C15H20BNO5 — CID 57356814

IUPAC[6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESCCOc1ccc2cc(B(O)O)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C15H20BNO5/c1-5-21-11-7-6-10-8-13(16(19)20)17(12(10)9-11)14(18)22-15(2,3)4/h6-9,19-20H,5H2,1-4H3
InChIKeyBDJBXIOGZZPJNN-UHFFFAOYSA-N
MW305.14 g/mol
LogP1.50
Rot. Bonds3

About [6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

[6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (PubChem CID 57356814) has the molecular formula C15H20BNO5 and a molecular weight of 305.14 g/mol. Its IUPAC name is [6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.

Molecular Properties

Compound Name[6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
PubChem CID57356814
Molecular FormulaC15H20BNO5
Molecular Weight305.14 g/mol
Exact Mass305.14
IUPAC Name[6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESCCOc1ccc2cc(B(O)O)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C15H20BNO5/c1-5-21-11-7-6-10-8-13(16(19)20)17(12(10)9-11)14(18)22-15(2,3)4/h6-9,19-20H,5H2,1-4H3
InChIKeyBDJBXIOGZZPJNN-UHFFFAOYSA-N
XLogP1.50
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 51.50
H-Bond Donors ≤ 52
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 [6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The IUPAC name of [6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (CID 57356814) is [6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.
What is the SMILES notation for [6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The canonical SMILES for [6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is CCOc1ccc2cc(B(O)O)n(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of [6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The InChIKey is BDJBXIOGZZPJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BNO5/c1-5-21-11-7-6-10-8-13(16(19)20)17(12(10)9-11)14(18)22-15(2,3)4/h6-9,19-20H,5H2,1-4H3.
What are the key properties of [6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
[6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid has a molecular weight of 305.14 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is sourced from PubChem (CID 57356814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).