(2-methyl-3H-indol-6-yl)boronic acid

C9H10BNO2 — CID 163522544

IUPAC(2-methyl-3H-indol-6-yl)boronic acid
SMILESCC1=Nc2cc(B(O)O)ccc2C1
InChIInChI=1S/C9H10BNO2/c1-6-4-7-2-3-8(10(12)13)5-9(7)11-6/h2-3,5,12-13H,4H2,1H3
InChIKeyDMBRPBLNCHAQOF-UHFFFAOYSA-N
MW175.00 g/mol
LogP0.01
Rot. Bonds1

About (2-methyl-3H-indol-6-yl)boronic acid

(2-methyl-3H-indol-6-yl)boronic acid (PubChem CID 163522544) has the molecular formula C9H10BNO2 and a molecular weight of 175.00 g/mol. Its IUPAC name is (2-methyl-3H-indol-6-yl)boronic acid.

Molecular Properties

Compound Name(2-methyl-3H-indol-6-yl)boronic acid
PubChem CID163522544
Molecular FormulaC9H10BNO2
Molecular Weight175.00 g/mol
Exact Mass175.08
IUPAC Name(2-methyl-3H-indol-6-yl)boronic acid
SMILESCC1=Nc2cc(B(O)O)ccc2C1
InChIInChI=1S/C9H10BNO2/c1-6-4-7-2-3-8(10(12)13)5-9(7)11-6/h2-3,5,12-13H,4H2,1H3
InChIKeyDMBRPBLNCHAQOF-UHFFFAOYSA-N
XLogP0.01
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.00
LogP ≤ 50.01
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 (2-methyl-3H-indol-6-yl)boronic acid?
The IUPAC name of (2-methyl-3H-indol-6-yl)boronic acid (CID 163522544) is (2-methyl-3H-indol-6-yl)boronic acid.
What is the SMILES notation for (2-methyl-3H-indol-6-yl)boronic acid?
The canonical SMILES for (2-methyl-3H-indol-6-yl)boronic acid is CC1=Nc2cc(B(O)O)ccc2C1.
What is the InChIKey of (2-methyl-3H-indol-6-yl)boronic acid?
The InChIKey is DMBRPBLNCHAQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BNO2/c1-6-4-7-2-3-8(10(12)13)5-9(7)11-6/h2-3,5,12-13H,4H2,1H3.
What are the key properties of (2-methyl-3H-indol-6-yl)boronic acid?
(2-methyl-3H-indol-6-yl)boronic acid has a molecular weight of 175.00 g/mol, XLogP of 0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3H-indol-6-yl)boronic acid is sourced from PubChem (CID 163522544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).