(4-chloro-1-methylindol-2-yl)boronic acid

C9H9BClNO2 — CID 91275284

IUPAC(4-chloro-1-methylindol-2-yl)boronic acid
SMILESCn1c(B(O)O)cc2c(Cl)cccc21
InChIInChI=1S/C9H9BClNO2/c1-12-8-4-2-3-7(11)6(8)5-9(12)10(13)14/h2-5,13-14H,1H3
InChIKeySSBVSQGHVKWFOI-UHFFFAOYSA-N
MW209.44 g/mol
LogP0.51
Rot. Bonds1

About (4-chloro-1-methylindol-2-yl)boronic acid

(4-chloro-1-methylindol-2-yl)boronic acid (PubChem CID 91275284) has the molecular formula C9H9BClNO2 and a molecular weight of 209.44 g/mol. Its IUPAC name is (4-chloro-1-methylindol-2-yl)boronic acid.

Molecular Properties

Compound Name(4-chloro-1-methylindol-2-yl)boronic acid
PubChem CID91275284
Molecular FormulaC9H9BClNO2
Molecular Weight209.44 g/mol
Exact Mass209.04
IUPAC Name(4-chloro-1-methylindol-2-yl)boronic acid
SMILESCn1c(B(O)O)cc2c(Cl)cccc21
InChIInChI=1S/C9H9BClNO2/c1-12-8-4-2-3-7(11)6(8)5-9(12)10(13)14/h2-5,13-14H,1H3
InChIKeySSBVSQGHVKWFOI-UHFFFAOYSA-N
XLogP0.51
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.44
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (4-chloro-1-methylindol-2-yl)boronic acid?
The IUPAC name of (4-chloro-1-methylindol-2-yl)boronic acid (CID 91275284) is (4-chloro-1-methylindol-2-yl)boronic acid.
What is the SMILES notation for (4-chloro-1-methylindol-2-yl)boronic acid?
The canonical SMILES for (4-chloro-1-methylindol-2-yl)boronic acid is Cn1c(B(O)O)cc2c(Cl)cccc21.
What is the InChIKey of (4-chloro-1-methylindol-2-yl)boronic acid?
The InChIKey is SSBVSQGHVKWFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BClNO2/c1-12-8-4-2-3-7(11)6(8)5-9(12)10(13)14/h2-5,13-14H,1H3.
What are the key properties of (4-chloro-1-methylindol-2-yl)boronic acid?
(4-chloro-1-methylindol-2-yl)boronic acid has a molecular weight of 209.44 g/mol, XLogP of 0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylindol-2-yl)boronic acid is sourced from PubChem (CID 91275284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).