3-(6-bromo-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid

C17H21BBrNO4 — CID 170816022

IUPAC3-(6-bromo-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
SMILESCC1(C)OB(C(CC(=O)O)c2c[nH]c3cc(Br)ccc23)OC1(C)C
InChIInChI=1S/C17H21BBrNO4/c1-16(2)17(3,4)24-18(23-16)13(8-15(21)22)12-9-20-14-7-10(19)5-6-11(12)14/h5-7,9,13,20H,8H2,1-4H3,(H,21,22)
InChIKeyVWCKPJIFKRFOOS-UHFFFAOYSA-N
MW394.07 g/mol
LogP4.12
Rot. Bonds4

About 3-(6-bromo-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid

3-(6-bromo-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid (PubChem CID 170816022) has the molecular formula C17H21BBrNO4 and a molecular weight of 394.07 g/mol. Its IUPAC name is 3-(6-bromo-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-bromo-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
PubChem CID170816022
Molecular FormulaC17H21BBrNO4
Molecular Weight394.07 g/mol
Exact Mass393.07
IUPAC Name3-(6-bromo-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
SMILESCC1(C)OB(C(CC(=O)O)c2c[nH]c3cc(Br)ccc23)OC1(C)C
InChIInChI=1S/C17H21BBrNO4/c1-16(2)17(3,4)24-18(23-16)13(8-15(21)22)12-9-20-14-7-10(19)5-6-11(12)14/h5-7,9,13,20H,8H2,1-4H3,(H,21,22)
InChIKeyVWCKPJIFKRFOOS-UHFFFAOYSA-N
XLogP4.12
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.07
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(6-bromo-1H-indol-3-yl)butanoic acid
CID 165476099
3-(2-hydroxy-5-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815834
3-(6-oxo-1H-pyridin-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815962
3-(2-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815702
3-(2,3-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815806
methyl 3-(4-bromo-2-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816177
3-(2,5-dimethylthiophen-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170816037
3-bromo-4-(6-bromo-1H-indol-3-yl)-4-oxobutanoic acid
CID 79786908
3-(2,3-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815789
3-(5-methyl-1H-pyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170816003
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,3,5-trichlorophenyl)propanoic acid
CID 170815551
3-(2-ethynylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815807

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The IUPAC name of 3-(6-bromo-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid (CID 170816022) is 3-(6-bromo-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid.
What is the SMILES notation for 3-(6-bromo-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The canonical SMILES for 3-(6-bromo-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid is CC1(C)OB(C(CC(=O)O)c2c[nH]c3cc(Br)ccc23)OC1(C)C.
What is the InChIKey of 3-(6-bromo-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The InChIKey is VWCKPJIFKRFOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BBrNO4/c1-16(2)17(3,4)24-18(23-16)13(8-15(21)22)12-9-20-14-7-10(19)5-6-11(12)14/h5-7,9,13,20H,8H2,1-4H3,(H,21,22).
What are the key properties of 3-(6-bromo-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
3-(6-bromo-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid has a molecular weight of 394.07 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid is sourced from PubChem (CID 170816022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).