[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]oxyboronic acid

C13H15BClNO5 — CID 142792895

IUPAC[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]oxyboronic acid
SMILESCC(C)(C)OC(=O)n1c(OB(O)O)cc2ccc(Cl)cc21
InChIInChI=1S/C13H15BClNO5/c1-13(2,3)20-12(17)16-10-7-9(15)5-4-8(10)6-11(16)21-14(18)19/h4-7,18-19H,1-3H3
InChIKeyWZGZAWZTJWACHC-UHFFFAOYSA-N
MW311.53 g/mol
LogP2.43
Rot. Bonds2

About [6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]oxyboronic acid

[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]oxyboronic acid (PubChem CID 142792895) has the molecular formula C13H15BClNO5 and a molecular weight of 311.53 g/mol. Its IUPAC name is [6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]oxyboronic acid.

Molecular Properties

Compound Name[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]oxyboronic acid
PubChem CID142792895
Molecular FormulaC13H15BClNO5
Molecular Weight311.53 g/mol
Exact Mass311.07
IUPAC Name[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]oxyboronic acid
SMILESCC(C)(C)OC(=O)n1c(OB(O)O)cc2ccc(Cl)cc21
InChIInChI=1S/C13H15BClNO5/c1-13(2,3)20-12(17)16-10-7-9(15)5-4-8(10)6-11(16)21-14(18)19/h4-7,18-19H,1-3H3
InChIKeyWZGZAWZTJWACHC-UHFFFAOYSA-N
XLogP2.43
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.53
LogP ≤ 52.43
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-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]oxyboronic acid?
The IUPAC name of [6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]oxyboronic acid (CID 142792895) is [6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]oxyboronic acid.
What is the SMILES notation for [6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]oxyboronic acid?
The canonical SMILES for [6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]oxyboronic acid is CC(C)(C)OC(=O)n1c(OB(O)O)cc2ccc(Cl)cc21.
What is the InChIKey of [6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]oxyboronic acid?
The InChIKey is WZGZAWZTJWACHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BClNO5/c1-13(2,3)20-12(17)16-10-7-9(15)5-4-8(10)6-11(16)21-14(18)19/h4-7,18-19H,1-3H3.
What are the key properties of [6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]oxyboronic acid?
[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]oxyboronic acid has a molecular weight of 311.53 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]oxyboronic acid is sourced from PubChem (CID 142792895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).