[4,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

C13H14BF2NO4 — CID 131364457

IUPAC[4,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1c(B(O)O)cc2c(F)c(F)ccc21
InChIInChI=1S/C13H14BF2NO4/c1-13(2,3)21-12(18)17-9-5-4-8(15)11(16)7(9)6-10(17)14(19)20/h4-6,19-20H,1-3H3
InChIKeyXHGWTLSQHHEUMY-UHFFFAOYSA-N
MW297.07 g/mol
LogP1.38
Rot. Bonds1

About [4,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

[4,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (PubChem CID 131364457) has the molecular formula C13H14BF2NO4 and a molecular weight of 297.07 g/mol. Its IUPAC name is [4,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.

Molecular Properties

Compound Name[4,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
PubChem CID131364457
Molecular FormulaC13H14BF2NO4
Molecular Weight297.07 g/mol
Exact Mass297.10
IUPAC Name[4,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1c(B(O)O)cc2c(F)c(F)ccc21
InChIInChI=1S/C13H14BF2NO4/c1-13(2,3)21-12(18)17-9-5-4-8(15)11(16)7(9)6-10(17)14(19)20/h4-6,19-20H,1-3H3
InChIKeyXHGWTLSQHHEUMY-UHFFFAOYSA-N
XLogP1.38
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.07
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4,5,6,7-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 174084344
[6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 57356814
[4-chloro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 58346965
[2-methoxy-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-d]pyrimidin-6-yl]boronic acid
CID 153352048
ditert-butyl 2,10-difluoro-6-methylindolo[2,3-b]carbazole-5,7-dicarboxylate
CID 67212019
tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate
CID 133054826
[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolo[2,3-b]pyridin-2-yl]boronic acid
CID 140889370
[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 57355739
[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid
CID 22309458
[5-[3-(1,3-dioxol-2-yl)propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 141148112
tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate
CID 21072274
[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 57355743

Frequently Asked Questions

What is the IUPAC name of [4,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The IUPAC name of [4,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (CID 131364457) is [4,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.
What is the SMILES notation for [4,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The canonical SMILES for [4,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is CC(C)(C)OC(=O)n1c(B(O)O)cc2c(F)c(F)ccc21.
What is the InChIKey of [4,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The InChIKey is XHGWTLSQHHEUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BF2NO4/c1-13(2,3)21-12(18)17-9-5-4-8(15)11(16)7(9)6-10(17)14(19)20/h4-6,19-20H,1-3H3.
What are the key properties of [4,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
[4,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid has a molecular weight of 297.07 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is sourced from PubChem (CID 131364457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).