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

C13H16BNO4 — CID 18375637

IUPAC[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1ccc2cc(B(O)O)ccc21
InChIInChI=1S/C13H16BNO4/c1-13(2,3)19-12(16)15-7-6-9-8-10(14(17)18)4-5-11(9)15/h4-8,17-18H,1-3H3
InChIKeyLMSHKSBYXDUUBM-UHFFFAOYSA-N
MW261.09 g/mol
LogP1.10
Rot. Bonds1

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

[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]boronic acid (PubChem CID 18375637) has the molecular formula C13H16BNO4 and a molecular weight of 261.09 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]boronic acid.

Molecular Properties

Compound Name[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]boronic acid
PubChem CID18375637
Molecular FormulaC13H16BNO4
Molecular Weight261.09 g/mol
Exact Mass261.12
IUPAC Name[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1ccc2cc(B(O)O)ccc21
InChIInChI=1S/C13H16BNO4/c1-13(2,3)19-12(16)15-7-6-9-8-10(14(17)18)4-5-11(9)15/h4-8,17-18H,1-3H3
InChIKeyLMSHKSBYXDUUBM-UHFFFAOYSA-N
XLogP1.10
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.09
LogP ≤ 51.10
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

Ethanone, 1-(1H-indol-1-yl)-
CID 68470
1-Methylindole
CID 11781
1H-Indole-1-acetic acid
CID 90448
7-Octen-2-ol, 8-(1H-indol-1-yl)-2,6-dimethyl-
CID 3033452
1-methyl-N,N-dimethyltryptamine
CID 25927
1H-Indole-1-propionic acid
CID 81139
N-Boc-5-bromoindole
CID 2728482
(2-Indol-1-yl-ethyl)-dimethyl-amine
CID 15893127
(3E)-4-(1-methyl-1H-indol-3-yl)but-3-en-2-one
CID 736407
4-Indol-1-yl-4-oxo-butyric acid
CID 11148652
N-Propionylindole
CID 52373
N,N-Diethyl-1H-indole-1-ethanamine
CID 51575

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]boronic acid?
The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]boronic acid (CID 18375637) is [1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]boronic acid.
What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]boronic acid?
The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]boronic acid is CC(C)(C)OC(=O)n1ccc2cc(B(O)O)ccc21.
What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]boronic acid?
The InChIKey is LMSHKSBYXDUUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BNO4/c1-13(2,3)19-12(16)15-7-6-9-8-10(14(17)18)4-5-11(9)15/h4-8,17-18H,1-3H3.
What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]boronic acid?
[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]boronic acid has a molecular weight of 261.09 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]boronic acid is sourced from PubChem (CID 18375637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).