3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylic acid

C16H19BN2O5 — CID 174051367

IUPAC3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylic acid
SMILESCC(=O)c1nn(C(=O)O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C16H19BN2O5/c1-9(20)13-11-8-10(6-7-12(11)19(18-13)14(21)22)17-23-15(2,3)16(4,5)24-17/h6-8H,1-5H3,(H,21,22)
InChIKeyFNGRFHYIAUIQQB-UHFFFAOYSA-N
MW330.15 g/mol
LogP2.06
Rot. Bonds2

About 3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylic acid

3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylic acid (PubChem CID 174051367) has the molecular formula C16H19BN2O5 and a molecular weight of 330.15 g/mol. Its IUPAC name is 3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylic acid
PubChem CID174051367
Molecular FormulaC16H19BN2O5
Molecular Weight330.15 g/mol
Exact Mass330.14
IUPAC Name3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylic acid
SMILESCC(=O)c1nn(C(=O)O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C16H19BN2O5/c1-9(20)13-11-8-10(6-7-12(11)19(18-13)14(21)22)17-23-15(2,3)16(4,5)24-17/h6-8H,1-5H3,(H,21,22)
InChIKeyFNGRFHYIAUIQQB-UHFFFAOYSA-N
XLogP2.06
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[2-(methylidene-λ3-iodanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 163999084
1-[3-(3-bromophenyl)carbazol-9-yl]ethanone;1,3-dibromobenzene;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]ethanone
CID 161325621
5-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole
CID 67094792
1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone
CID 131530893
5,6-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]indole
CID 146987468
10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-9-one
CID 89182990
9-(4-bromophenyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 149079009
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
4-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid
CID 174144249
21-phenyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90014799
3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 159727962

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylic acid?
The IUPAC name of 3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylic acid (CID 174051367) is 3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylic acid.
What is the SMILES notation for 3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylic acid?
The canonical SMILES for 3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylic acid is CC(=O)c1nn(C(=O)O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of 3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylic acid?
The InChIKey is FNGRFHYIAUIQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BN2O5/c1-9(20)13-11-8-10(6-7-12(11)19(18-13)14(21)22)17-23-15(2,3)16(4,5)24-17/h6-8H,1-5H3,(H,21,22).
What are the key properties of 3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylic acid?
3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylic acid has a molecular weight of 330.15 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylic acid is sourced from PubChem (CID 174051367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).