4-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid

C16H20BNO5 — CID 174144249

IUPAC4-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid
SMILESCC1(C)OB(c2cc(CO)c3ccn(C(=O)O)c3c2)OC1(C)C
InChIInChI=1S/C16H20BNO5/c1-15(2)16(3,4)23-17(22-15)11-7-10(9-19)12-5-6-18(14(20)21)13(12)8-11/h5-8,19H,9H2,1-4H3,(H,20,21)
InChIKeyOUHAAOLSIMPKEO-UHFFFAOYSA-N
MW317.15 g/mol
LogP1.96
Rot. Bonds2

About 4-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid

4-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid (PubChem CID 174144249) has the molecular formula C16H20BNO5 and a molecular weight of 317.15 g/mol. Its IUPAC name is 4-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid.

Molecular Properties

Compound Name4-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid
PubChem CID174144249
Molecular FormulaC16H20BNO5
Molecular Weight317.15 g/mol
Exact Mass317.14
IUPAC Name4-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid
SMILESCC1(C)OB(c2cc(CO)c3ccn(C(=O)O)c3c2)OC1(C)C
InChIInChI=1S/C16H20BNO5/c1-15(2)16(3,4)23-17(22-15)11-7-10(9-19)12-5-6-18(14(20)21)13(12)8-11/h5-8,19H,9H2,1-4H3,(H,20,21)
InChIKeyOUHAAOLSIMPKEO-UHFFFAOYSA-N
XLogP1.96
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone
CID 131530893
3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid
CID 153409459
[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-7-yl]methanol
CID 178051117
2-[2-(methylidene-λ3-iodanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 163999084
3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylic acid
CID 174051367
[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 74888619
[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]methanol
CID 169261643
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 71658284
2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 155887516
5,9,11-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline
CID 90086787
[4-[[3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]phenyl]methanol
CID 153429821
[2-(1,1-difluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 162611613

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid?
The IUPAC name of 4-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid (CID 174144249) is 4-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid.
What is the SMILES notation for 4-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid?
The canonical SMILES for 4-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid is CC1(C)OB(c2cc(CO)c3ccn(C(=O)O)c3c2)OC1(C)C.
What is the InChIKey of 4-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid?
The InChIKey is OUHAAOLSIMPKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BNO5/c1-15(2)16(3,4)23-17(22-15)11-7-10(9-19)12-5-6-18(14(20)21)13(12)8-11/h5-8,19H,9H2,1-4H3,(H,20,21).
What are the key properties of 4-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid?
4-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid has a molecular weight of 317.15 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid is sourced from PubChem (CID 174144249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).