tert-butyl 2-[3-acetyl-7-prop-2-enyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]acetate

C24H33BN2O5 — CID 166041189

IUPACtert-butyl 2-[3-acetyl-7-prop-2-enyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]acetate
SMILESC=CCc1cc(B2OC(C)(C)C(C)(C)O2)cc2c(C(C)=O)nn(CC(=O)OC(C)(C)C)c12
InChIInChI=1S/C24H33BN2O5/c1-10-11-16-12-17(25-31-23(6,7)24(8,9)32-25)13-18-20(15(2)28)26-27(21(16)18)14-19(29)30-22(3,4)5/h10,12-13H,1,11,14H2,2-9H3
InChIKeyCUKWTIJVZGNENT-UHFFFAOYSA-N
MW440.35 g/mol
LogP3.61
Rot. Bonds6

About tert-butyl 2-[3-acetyl-7-prop-2-enyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]acetate

tert-butyl 2-[3-acetyl-7-prop-2-enyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]acetate (PubChem CID 166041189) has the molecular formula C24H33BN2O5 and a molecular weight of 440.35 g/mol. Its IUPAC name is tert-butyl 2-[3-acetyl-7-prop-2-enyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-acetyl-7-prop-2-enyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]acetate
PubChem CID166041189
Molecular FormulaC24H33BN2O5
Molecular Weight440.35 g/mol
Exact Mass440.25
IUPAC Nametert-butyl 2-[3-acetyl-7-prop-2-enyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]acetate
SMILESC=CCc1cc(B2OC(C)(C)C(C)(C)O2)cc2c(C(C)=O)nn(CC(=O)OC(C)(C)C)c12
InChIInChI=1S/C24H33BN2O5/c1-10-11-16-12-17(25-31-23(6,7)24(8,9)32-25)13-18-20(15(2)28)26-27(21(16)18)14-19(29)30-22(3,4)5/h10,12-13H,1,11,14H2,2-9H3
InChIKeyCUKWTIJVZGNENT-UHFFFAOYSA-N
XLogP3.61
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[3-acetyl-5-bromo-7-(prop-2-enoxymethyl)indazol-1-yl]acetate
CID 142420816
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
tert-butyl 2-[3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]acetate
CID 166473870
tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate
CID 142420387
tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate
CID 135318480
3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylic acid
CID 174051367
tert-butyl 3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 158175181
tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate
CID 131518473
tert-butyl 3-acetamido-7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 167467809
tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]acetate
CID 140885349
tert-butyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 70649643
tert-butyl 2-[3-acetyl-5-[(Z)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]indazol-1-yl]acetate;ethane;methanol
CID 142496222

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-acetyl-7-prop-2-enyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-acetyl-7-prop-2-enyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]acetate (CID 166041189) is tert-butyl 2-[3-acetyl-7-prop-2-enyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-acetyl-7-prop-2-enyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-acetyl-7-prop-2-enyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]acetate is C=CCc1cc(B2OC(C)(C)C(C)(C)O2)cc2c(C(C)=O)nn(CC(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl 2-[3-acetyl-7-prop-2-enyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]acetate?
The InChIKey is CUKWTIJVZGNENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33BN2O5/c1-10-11-16-12-17(25-31-23(6,7)24(8,9)32-25)13-18-20(15(2)28)26-27(21(16)18)14-19(29)30-22(3,4)5/h10,12-13H,1,11,14H2,2-9H3.
What are the key properties of tert-butyl 2-[3-acetyl-7-prop-2-enyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]acetate?
tert-butyl 2-[3-acetyl-7-prop-2-enyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]acetate has a molecular weight of 440.35 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-acetyl-7-prop-2-enyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]acetate is sourced from PubChem (CID 166041189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).