[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]boronic acid

C13H16BNO4 — CID 5233010

IUPAC[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1cc(B(O)O)c2ccccc21
InChIInChI=1S/C13H16BNO4/c1-13(2,3)19-12(16)15-8-10(14(17)18)9-6-4-5-7-11(9)15/h4-8,17-18H,1-3H3
InChIKeyUAGJZZDMFOTJRN-UHFFFAOYSA-N
MW261.09 g/mol
LogP1.10
Rot. Bonds1

About [1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]boronic acid

[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]boronic acid (PubChem CID 5233010) has the molecular formula C13H16BNO4 and a molecular weight of 261.09 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]boronic acid.

Molecular Properties

Compound Name[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]boronic acid
PubChem CID5233010
Molecular FormulaC13H16BNO4
Molecular Weight261.09 g/mol
Exact Mass261.12
IUPAC Name[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1cc(B(O)O)c2ccccc21
InChIInChI=1S/C13H16BNO4/c1-13(2,3)19-12(16)15-8-10(14(17)18)9-6-4-5-7-11(9)15/h4-8,17-18H,1-3H3
InChIKeyUAGJZZDMFOTJRN-UHFFFAOYSA-N
XLogP1.10
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.09
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]boronic acid?
The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]boronic acid (CID 5233010) is [1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]boronic acid.
What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]boronic acid?
The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]boronic acid is CC(C)(C)OC(=O)n1cc(B(O)O)c2ccccc21.
What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]boronic acid?
The InChIKey is UAGJZZDMFOTJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BNO4/c1-13(2,3)19-12(16)15-8-10(14(17)18)9-6-4-5-7-11(9)15/h4-8,17-18H,1-3H3.
What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]boronic acid?
[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]boronic acid has a molecular weight of 261.09 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]boronic acid is sourced from PubChem (CID 5233010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).