[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

C14H18BNO4 — CID 3537674

IUPAC[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESCc1ccc2cc(B(O)O)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C14H18BNO4/c1-9-5-6-10-8-12(15(18)19)16(11(10)7-9)13(17)20-14(2,3)4/h5-8,18-19H,1-4H3
InChIKeyKLHBTAWDTXMJLT-UHFFFAOYSA-N
MW275.11 g/mol
LogP1.41
Rot. Bonds1

About [6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (PubChem CID 3537674) has the molecular formula C14H18BNO4 and a molecular weight of 275.11 g/mol. Its IUPAC name is [6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.

Molecular Properties

Compound Name[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
PubChem CID3537674
Molecular FormulaC14H18BNO4
Molecular Weight275.11 g/mol
Exact Mass275.13
IUPAC Name[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESCc1ccc2cc(B(O)O)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C14H18BNO4/c1-9-5-6-10-8-12(15(18)19)16(11(10)7-9)13(17)20-14(2,3)4/h5-8,18-19H,1-4H3
InChIKeyKLHBTAWDTXMJLT-UHFFFAOYSA-N
XLogP1.41
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.11
LogP ≤ 51.41
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-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The IUPAC name of [6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (CID 3537674) is [6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.
What is the SMILES notation for [6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The canonical SMILES for [6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is Cc1ccc2cc(B(O)O)n(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of [6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The InChIKey is KLHBTAWDTXMJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BNO4/c1-9-5-6-10-8-12(15(18)19)16(11(10)7-9)13(17)20-14(2,3)4/h5-8,18-19H,1-4H3.
What are the key properties of [6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid has a molecular weight of 275.11 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is sourced from PubChem (CID 3537674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).