(5-bromo-1-methylindol-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C15H21BBrNO3 — CID 56844511

IUPAC(5-bromo-1-methylindol-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCn1c(B(O)OC(C)(C)C(C)(C)O)cc2cc(Br)ccc21
InChIInChI=1S/C15H21BBrNO3/c1-14(2,19)15(3,4)21-16(20)13-9-10-8-11(17)6-7-12(10)18(13)5/h6-9,19-20H,1-5H3
InChIKeyLJRSVAUGTIZJHD-UHFFFAOYSA-N
MW354.05 g/mol
LogP2.19
Rot. Bonds4

About (5-bromo-1-methylindol-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

(5-bromo-1-methylindol-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 56844511) has the molecular formula C15H21BBrNO3 and a molecular weight of 354.05 g/mol. Its IUPAC name is (5-bromo-1-methylindol-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name(5-bromo-1-methylindol-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID56844511
Molecular FormulaC15H21BBrNO3
Molecular Weight354.05 g/mol
Exact Mass353.08
IUPAC Name(5-bromo-1-methylindol-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCn1c(B(O)OC(C)(C)C(C)(C)O)cc2cc(Br)ccc21
InChIInChI=1S/C15H21BBrNO3/c1-14(2,19)15(3,4)21-16(20)13-9-10-8-11(17)6-7-12(10)18(13)5/h6-9,19-20H,1-5H3
InChIKeyLJRSVAUGTIZJHD-UHFFFAOYSA-N
XLogP2.19
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.05
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5-bromo-1-methylindol-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-methylindol-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of (5-bromo-1-methylindol-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 56844511) is (5-bromo-1-methylindol-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for (5-bromo-1-methylindol-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for (5-bromo-1-methylindol-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is Cn1c(B(O)OC(C)(C)C(C)(C)O)cc2cc(Br)ccc21.
What is the InChIKey of (5-bromo-1-methylindol-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is LJRSVAUGTIZJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BBrNO3/c1-14(2,19)15(3,4)21-16(20)13-9-10-8-11(17)6-7-12(10)18(13)5/h6-9,19-20H,1-5H3.
What are the key properties of (5-bromo-1-methylindol-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
(5-bromo-1-methylindol-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 354.05 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-methylindol-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 56844511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).