[3-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]boronic acid

C18H21BNO2+ — CID 162498325

IUPAC[3-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]boronic acid
SMILESCC1=[N+](Cc2cccc(B(O)O)c2)c2ccccc2C1(C)C
InChIInChI=1S/C18H21BNO2/c1-13-18(2,3)16-9-4-5-10-17(16)20(13)12-14-7-6-8-15(11-14)19(21)22/h4-11,21-22H,12H2,1-3H3/q+1
InChIKeyNXZUYDGTQXACCR-UHFFFAOYSA-N
MW294.18 g/mol
LogP1.96
Rot. Bonds3

About [3-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]boronic acid

[3-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]boronic acid (PubChem CID 162498325) has the molecular formula C18H21BNO2+ and a molecular weight of 294.18 g/mol. Its IUPAC name is [3-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]boronic acid
PubChem CID162498325
Molecular FormulaC18H21BNO2+
Molecular Weight294.18 g/mol
Exact Mass294.17
IUPAC Name[3-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]boronic acid
SMILESCC1=[N+](Cc2cccc(B(O)O)c2)c2ccccc2C1(C)C
InChIInChI=1S/C18H21BNO2/c1-13-18(2,3)16-9-4-5-10-17(16)20(13)12-14-7-6-8-15(11-14)19(21)22/h4-11,21-22H,12H2,1-3H3/q+1
InChIKeyNXZUYDGTQXACCR-UHFFFAOYSA-N
XLogP1.96
TPSA43.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]acetic acid
CID 87274748
(4Z)-4-[[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 177455196
1-butyl-2,3,3-trimethylindol-1-ium bromide
CID 71698932
3-(2,3,3-trimethylindol-1-ium-1-yl)propan-1-amine bromide
CID 10424688
[3-(ethylaminomethyl)phenyl]boronic acid
CID 46785556
2,3,3-trimethyl-1-octadecylindol-1-ium iodide
CID 10875210
2,3,3-trimethyl-1-octylindol-1-ium iodide
CID 71331419
sulfur trioxide;2-(2,3,3-trimethylindol-1-ium-1-yl)ethylphosphonic acid
CID 158692995
6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide
CID 68533817
methane;6-(2,3,3-trimethylindol-1-ium-1-yl)hexan-2-one;hydrobromide
CID 159882637
4-[3-(2,3,3-trimethylindol-1-ium-1-yl)propoxy]phenol
CID 126720628
[3-(2-hydroxyethyl)phenyl]boronic acid
CID 21091620

Frequently Asked Questions

What is the IUPAC name of [3-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [3-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]boronic acid (CID 162498325) is [3-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [3-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]boronic acid is CC1=[N+](Cc2cccc(B(O)O)c2)c2ccccc2C1(C)C.
What is the InChIKey of [3-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]boronic acid?
The InChIKey is NXZUYDGTQXACCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BNO2/c1-13-18(2,3)16-9-4-5-10-17(16)20(13)12-14-7-6-8-15(11-14)19(21)22/h4-11,21-22H,12H2,1-3H3/q+1.
What are the key properties of [3-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]boronic acid?
[3-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]boronic acid has a molecular weight of 294.18 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 162498325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).