methyl-(3-methylindol-1-yl)borinic acid

C10H12BNO — CID 58792281

IUPACmethyl-(3-methylindol-1-yl)borinic acid
SMILESCB(O)n1cc(C)c2ccccc21
InChIInChI=1S/C10H12BNO/c1-8-7-12(11(2)13)10-6-4-3-5-9(8)10/h3-7,13H,1-2H3
InChIKeyDEQVGJZJPXFHRF-UHFFFAOYSA-N
MW173.02 g/mol
LogP1.91
Rot. Bonds1

About methyl-(3-methylindol-1-yl)borinic acid

methyl-(3-methylindol-1-yl)borinic acid (PubChem CID 58792281) has the molecular formula C10H12BNO and a molecular weight of 173.02 g/mol. Its IUPAC name is methyl-(3-methylindol-1-yl)borinic acid.

Molecular Properties

Compound Namemethyl-(3-methylindol-1-yl)borinic acid
PubChem CID58792281
Molecular FormulaC10H12BNO
Molecular Weight173.02 g/mol
Exact Mass173.10
IUPAC Namemethyl-(3-methylindol-1-yl)borinic acid
SMILESCB(O)n1cc(C)c2ccccc21
InChIInChI=1S/C10H12BNO/c1-8-7-12(11(2)13)10-6-4-3-5-9(8)10/h3-7,13H,1-2H3
InChIKeyDEQVGJZJPXFHRF-UHFFFAOYSA-N
XLogP1.91
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.02
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 methyl-(3-methylindol-1-yl)borinic acid?
The IUPAC name of methyl-(3-methylindol-1-yl)borinic acid (CID 58792281) is methyl-(3-methylindol-1-yl)borinic acid.
What is the SMILES notation for methyl-(3-methylindol-1-yl)borinic acid?
The canonical SMILES for methyl-(3-methylindol-1-yl)borinic acid is CB(O)n1cc(C)c2ccccc21.
What is the InChIKey of methyl-(3-methylindol-1-yl)borinic acid?
The InChIKey is DEQVGJZJPXFHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BNO/c1-8-7-12(11(2)13)10-6-4-3-5-9(8)10/h3-7,13H,1-2H3.
What are the key properties of methyl-(3-methylindol-1-yl)borinic acid?
methyl-(3-methylindol-1-yl)borinic acid has a molecular weight of 173.02 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(3-methylindol-1-yl)borinic acid is sourced from PubChem (CID 58792281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).