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

C13H15BClNO4 — CID 11033775

IUPAC[4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1c(B(O)O)cc2c(Cl)cccc21
InChIInChI=1S/C13H15BClNO4/c1-13(2,3)20-12(17)16-10-6-4-5-9(15)8(10)7-11(16)14(18)19/h4-7,18-19H,1-3H3
InChIKeyHUWASNXIUPJIJH-UHFFFAOYSA-N
MW295.53 g/mol
LogP1.76
Rot. Bonds1

About [4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

[4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (PubChem CID 11033775) has the molecular formula C13H15BClNO4 and a molecular weight of 295.53 g/mol. Its IUPAC name is [4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.

Molecular Properties

Compound Name[4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
PubChem CID11033775
Molecular FormulaC13H15BClNO4
Molecular Weight295.53 g/mol
Exact Mass295.08
IUPAC Name[4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1c(B(O)O)cc2c(Cl)cccc21
InChIInChI=1S/C13H15BClNO4/c1-13(2,3)20-12(17)16-10-6-4-5-9(15)8(10)7-11(16)14(18)19/h4-7,18-19H,1-3H3
InChIKeyHUWASNXIUPJIJH-UHFFFAOYSA-N
XLogP1.76
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.53
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The IUPAC name of [4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (CID 11033775) is [4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.
What is the SMILES notation for [4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The canonical SMILES for [4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is CC(C)(C)OC(=O)n1c(B(O)O)cc2c(Cl)cccc21.
What is the InChIKey of [4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The InChIKey is HUWASNXIUPJIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BClNO4/c1-13(2,3)20-12(17)16-10-6-4-5-9(15)8(10)7-11(16)14(18)19/h4-7,18-19H,1-3H3.
What are the key properties of [4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
[4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid has a molecular weight of 295.53 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is sourced from PubChem (CID 11033775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).