(2,2,6-trimethyl-1,3-dihydroindol-4-yl)boronic acid

C11H16BNO2 — CID 145450564

IUPAC(2,2,6-trimethyl-1,3-dihydroindol-4-yl)boronic acid
SMILESCc1cc2c(c(B(O)O)c1)CC(C)(C)N2
InChIInChI=1S/C11H16BNO2/c1-7-4-9(12(14)15)8-6-11(2,3)13-10(8)5-7/h4-5,13-15H,6H2,1-3H3
InChIKeyMKNKFXSONNULSQ-UHFFFAOYSA-N
MW205.07 g/mol
LogP0.42
Rot. Bonds1

About (2,2,6-trimethyl-1,3-dihydroindol-4-yl)boronic acid

(2,2,6-trimethyl-1,3-dihydroindol-4-yl)boronic acid (PubChem CID 145450564) has the molecular formula C11H16BNO2 and a molecular weight of 205.07 g/mol. Its IUPAC name is (2,2,6-trimethyl-1,3-dihydroindol-4-yl)boronic acid.

Molecular Properties

Compound Name(2,2,6-trimethyl-1,3-dihydroindol-4-yl)boronic acid
PubChem CID145450564
Molecular FormulaC11H16BNO2
Molecular Weight205.07 g/mol
Exact Mass205.13
IUPAC Name(2,2,6-trimethyl-1,3-dihydroindol-4-yl)boronic acid
SMILESCc1cc2c(c(B(O)O)c1)CC(C)(C)N2
InChIInChI=1S/C11H16BNO2/c1-7-4-9(12(14)15)8-6-11(2,3)13-10(8)5-7/h4-5,13-15H,6H2,1-3H3
InChIKeyMKNKFXSONNULSQ-UHFFFAOYSA-N
XLogP0.42
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.07
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2,2,6-trimethyl-1,3-dihydroindol-4-yl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-1,3-dihydroindole-5-carboxylic acid
CID 57324652
6-chloro-2,2-dimethyl-1,3-dihydroindole
CID 84718600
4-fluoro-2,2-dimethyl-1,3-dihydroindole
CID 84717067
(2-hydroxy-3,5-dimethylphenyl)boronic acid
CID 70187206
2,2-dimethyl-1,3-dihydroindole-5-carboxamide
CID 174931902
(2,3-dibromo-5-methylphenyl)boronic acid
CID 167515850
5-hydroxy-7-methyl-3,4-dihydro-1H-quinolin-2-one
CID 155040320
2,2-dimethyl-N-(2,4,6-trimethylphenyl)-1,3-dihydroquinolin-4-imine
CID 139257919
6-fluoro-8-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 88976977
3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-7-carboxylic acid
CID 115096230
(3,5-dimethyl-2-prop-2-enoxyphenyl)boronic acid
CID 139964809
[2,2-dimethyl-6-(trifluoromethyl)-3H-1-benzofuran-4-yl]boronic acid
CID 54243682

Frequently Asked Questions

What is the IUPAC name of (2,2,6-trimethyl-1,3-dihydroindol-4-yl)boronic acid?
The IUPAC name of (2,2,6-trimethyl-1,3-dihydroindol-4-yl)boronic acid (CID 145450564) is (2,2,6-trimethyl-1,3-dihydroindol-4-yl)boronic acid.
What is the SMILES notation for (2,2,6-trimethyl-1,3-dihydroindol-4-yl)boronic acid?
The canonical SMILES for (2,2,6-trimethyl-1,3-dihydroindol-4-yl)boronic acid is Cc1cc2c(c(B(O)O)c1)CC(C)(C)N2.
What is the InChIKey of (2,2,6-trimethyl-1,3-dihydroindol-4-yl)boronic acid?
The InChIKey is MKNKFXSONNULSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO2/c1-7-4-9(12(14)15)8-6-11(2,3)13-10(8)5-7/h4-5,13-15H,6H2,1-3H3.
What are the key properties of (2,2,6-trimethyl-1,3-dihydroindol-4-yl)boronic acid?
(2,2,6-trimethyl-1,3-dihydroindol-4-yl)boronic acid has a molecular weight of 205.07 g/mol, XLogP of 0.42, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6-trimethyl-1,3-dihydroindol-4-yl)boronic acid is sourced from PubChem (CID 145450564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).