chlorooxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]borinic acid

C13H15BClNO4 — CID 174717062

IUPACchlorooxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]borinic acid
SMILESCC(C)(C)OC(=O)n1c(B(O)OCl)cc2ccccc21
InChIInChI=1S/C13H15BClNO4/c1-13(2,3)19-12(17)16-10-7-5-4-6-9(10)8-11(16)14(18)20-15/h4-8,18H,1-3H3
InChIKeyMMIHWETZLWCIGE-UHFFFAOYSA-N
MW295.53 g/mol
LogP2.28
Rot. Bonds2

About chlorooxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]borinic acid

chlorooxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]borinic acid (PubChem CID 174717062) has the molecular formula C13H15BClNO4 and a molecular weight of 295.53 g/mol. Its IUPAC name is chlorooxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]borinic acid.

Molecular Properties

Compound Namechlorooxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]borinic acid
PubChem CID174717062
Molecular FormulaC13H15BClNO4
Molecular Weight295.53 g/mol
Exact Mass295.08
IUPAC Namechlorooxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]borinic acid
SMILESCC(C)(C)OC(=O)n1c(B(O)OCl)cc2ccccc21
InChIInChI=1S/C13H15BClNO4/c1-13(2,3)19-12(17)16-10-7-5-4-6-9(10)8-11(16)14(18)20-15/h4-8,18H,1-3H3
InChIKeyMMIHWETZLWCIGE-UHFFFAOYSA-N
XLogP2.28
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.53
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-hydroxyindole-1-carboxylate
CID 59887114
tert-butyl 2-carbamoylindole-1-carboxylate
CID 133057328
tert-butyl 2-propan-2-ylindole-1-carboxylate
CID 71120624
tert-butyl 2-prop-2-enylindole-1-carboxylate
CID 71425523
tert-butyl 2-(furan-2-yl)indole-1-carboxylate
CID 71078189
tert-butyl 2-(1-aminopropyl)indole-1-carboxylate
CID 102547967
[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid
CID 22309458
tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate
CID 154706702
[6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 57356814
tert-butyl 2-[2-(chloromethyl)-1,3,3,3-tetrafluoropropyl]indole-1-carboxylate
CID 153403255
tert-butyl 2-(5-methoxycarbonyl-1,2,3,4-tetrahydropyridin-6-yl)indole-1-carboxylate
CID 141211122
tert-butyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)indole-1-carboxylate
CID 178183334

Frequently Asked Questions

What is the IUPAC name of chlorooxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]borinic acid?
The IUPAC name of chlorooxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]borinic acid (CID 174717062) is chlorooxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]borinic acid.
What is the SMILES notation for chlorooxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]borinic acid?
The canonical SMILES for chlorooxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]borinic acid is CC(C)(C)OC(=O)n1c(B(O)OCl)cc2ccccc21.
What is the InChIKey of chlorooxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]borinic acid?
The InChIKey is MMIHWETZLWCIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BClNO4/c1-13(2,3)19-12(17)16-10-7-5-4-6-9(10)8-11(16)14(18)20-15/h4-8,18H,1-3H3.
What are the key properties of chlorooxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]borinic acid?
chlorooxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]borinic acid has a molecular weight of 295.53 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chlorooxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]borinic acid is sourced from PubChem (CID 174717062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).