ethyl 2-[5-methyl-2-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate

C26H33BN2O5 — CID 175636538

IUPACethyl 2-[5-methyl-2-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1cc(C)ccc1OCc1nn(C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C26H33BN2O5/c1-8-31-24(30)14-18-13-17(2)9-12-23(18)32-16-21-20-15-19(10-11-22(20)29(7)28-21)27-33-25(3,4)26(5,6)34-27/h9-13,15H,8,14,16H2,1-7H3
InChIKeyHISSMYPNKYDFPY-UHFFFAOYSA-N
MW464.37 g/mol
LogP3.87
Rot. Bonds7

About ethyl 2-[5-methyl-2-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate

ethyl 2-[5-methyl-2-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate (PubChem CID 175636538) has the molecular formula C26H33BN2O5 and a molecular weight of 464.37 g/mol. Its IUPAC name is ethyl 2-[5-methyl-2-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-methyl-2-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate
PubChem CID175636538
Molecular FormulaC26H33BN2O5
Molecular Weight464.37 g/mol
Exact Mass464.25
IUPAC Nameethyl 2-[5-methyl-2-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1cc(C)ccc1OCc1nn(C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C26H33BN2O5/c1-8-31-24(30)14-18-13-17(2)9-12-23(18)32-16-21-20-15-19(10-11-22(20)29(7)28-21)27-33-25(3,4)26(5,6)34-27/h9-13,15H,8,14,16H2,1-7H3
InChIKeyHISSMYPNKYDFPY-UHFFFAOYSA-N
XLogP3.87
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[[1-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]-5-methylphenyl]acetate
CID 175636566
ethyl 2-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010534
ethyl 2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 135393521
ethyl 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetate
CID 170559507
2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
CID 155887529
ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate
CID 131748169
ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
CID 170559404
ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[1,5-a]pyridine-3-carboxylate
CID 170634291
ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate
CID 140821330
[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] propanoate
CID 174986607
ethyl 2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 58120060
ethyl 2-(1,5-dimethylindol-3-yl)acetate
CID 84740898

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-methyl-2-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[5-methyl-2-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate (CID 175636538) is ethyl 2-[5-methyl-2-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[5-methyl-2-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[5-methyl-2-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1cc(C)ccc1OCc1nn(C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of ethyl 2-[5-methyl-2-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate?
The InChIKey is HISSMYPNKYDFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BN2O5/c1-8-31-24(30)14-18-13-17(2)9-12-23(18)32-16-21-20-15-19(10-11-22(20)29(7)28-21)27-33-25(3,4)26(5,6)34-27/h9-13,15H,8,14,16H2,1-7H3.
What are the key properties of ethyl 2-[5-methyl-2-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate?
ethyl 2-[5-methyl-2-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate has a molecular weight of 464.37 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-methyl-2-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 175636538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).