[6-chloro-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

C13H14BClFNO4 — CID 176793077

IUPAC[6-chloro-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1c(B(O)O)cc2ccc(Cl)c(F)c21
InChIInChI=1S/C13H14BClFNO4/c1-13(2,3)21-12(18)17-9(14(19)20)6-7-4-5-8(15)10(16)11(7)17/h4-6,19-20H,1-3H3
InChIKeyQDXNFZXHNADJPV-UHFFFAOYSA-N
MW313.52 g/mol
LogP1.90
Rot. Bonds1

About [6-chloro-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

[6-chloro-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (PubChem CID 176793077) has the molecular formula C13H14BClFNO4 and a molecular weight of 313.52 g/mol. Its IUPAC name is [6-chloro-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.

Molecular Properties

Compound Name[6-chloro-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
PubChem CID176793077
Molecular FormulaC13H14BClFNO4
Molecular Weight313.52 g/mol
Exact Mass313.07
IUPAC Name[6-chloro-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1c(B(O)O)cc2ccc(Cl)c(F)c21
InChIInChI=1S/C13H14BClFNO4/c1-13(2,3)21-12(18)17-9(14(19)20)6-7-4-5-8(15)10(16)11(7)17/h4-6,19-20H,1-3H3
InChIKeyQDXNFZXHNADJPV-UHFFFAOYSA-N
XLogP1.90
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.52
LogP ≤ 51.90
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 [6-chloro-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The IUPAC name of [6-chloro-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (CID 176793077) is [6-chloro-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.
What is the SMILES notation for [6-chloro-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The canonical SMILES for [6-chloro-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is CC(C)(C)OC(=O)n1c(B(O)O)cc2ccc(Cl)c(F)c21.
What is the InChIKey of [6-chloro-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The InChIKey is QDXNFZXHNADJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BClFNO4/c1-13(2,3)21-12(18)17-9(14(19)20)6-7-4-5-8(15)10(16)11(7)17/h4-6,19-20H,1-3H3.
What are the key properties of [6-chloro-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
[6-chloro-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid has a molecular weight of 313.52 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is sourced from PubChem (CID 176793077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).