ethyl 2-[2-[[2-cyclobutyl-6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate

C29H37BN2O6 — CID 170559178

IUPACethyl 2-[2-[[2-cyclobutyl-6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1c2cc(B3OC(C)(C)C(C)(C)O3)c(OC)cc2nn1C1CCC1
InChIInChI=1S/C29H37BN2O6/c1-7-35-27(33)15-19-11-8-9-14-25(19)36-18-24-21-16-22(30-37-28(2,3)29(4,5)38-30)26(34-6)17-23(21)31-32(24)20-12-10-13-20/h8-9,11,14,16-17,20H,7,10,12-13,15,18H2,1-6H3
InChIKeyDAKOGSJDUWOMNG-UHFFFAOYSA-N
MW520.44 g/mol
LogP4.75
Rot. Bonds9

About ethyl 2-[2-[[2-cyclobutyl-6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[2-cyclobutyl-6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate (PubChem CID 170559178) has the molecular formula C29H37BN2O6 and a molecular weight of 520.44 g/mol. Its IUPAC name is ethyl 2-[2-[[2-cyclobutyl-6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-cyclobutyl-6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate
PubChem CID170559178
Molecular FormulaC29H37BN2O6
Molecular Weight520.44 g/mol
Exact Mass520.27
IUPAC Nameethyl 2-[2-[[2-cyclobutyl-6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1c2cc(B3OC(C)(C)C(C)(C)O3)c(OC)cc2nn1C1CCC1
InChIInChI=1S/C29H37BN2O6/c1-7-35-27(33)15-19-11-8-9-14-25(19)36-18-24-21-16-22(30-37-28(2,3)29(4,5)38-30)26(34-6)17-23(21)31-32(24)20-12-10-13-20/h8-9,11,14,16-17,20H,7,10,12-13,15,18H2,1-6H3
InChIKeyDAKOGSJDUWOMNG-UHFFFAOYSA-N
XLogP4.75
TPSA81.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.44
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[[2-cyclobutyl-6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-cyclobutyl-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-6-methoxyindazol-5-yl]boronic acid
CID 170559363
ethyl 2-[2-[[5-(3-carbamimidoylphenyl)-2-cyclopentylindazol-3-yl]methoxy]phenyl]acetate
CID 170559521
ethyl 2-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furo[2,3-g][1]benzofuran-3-yl]methoxy]phenyl]acetate
CID 156725298
ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]phenyl]acetate
CID 170559451
ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylpyrazolo[3,4-b]pyridin-3-yl]methoxy]phenyl]acetate
CID 170559633
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-[[5-(3-cyano-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate
CID 170559405
ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-cyclobutylindazol-3-yl]methoxy]-5-(2-methoxyethyl)phenyl]acetate
CID 175637511
ethyl 2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 58120060
ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate
CID 170559623
2-[3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-2-yl]pyrrolidin-1-yl]acetic acid
CID 175498271
ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate
CID 170558861

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-cyclobutyl-6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[2-cyclobutyl-6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate (CID 170559178) is ethyl 2-[2-[[2-cyclobutyl-6-methoxy-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-[2-[[2-cyclobutyl-6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-cyclobutyl-6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1c2cc(B3OC(C)(C)C(C)(C)O3)c(OC)cc2nn1C1CCC1.
What is the InChIKey of ethyl 2-[2-[[2-cyclobutyl-6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate?
The InChIKey is DAKOGSJDUWOMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BN2O6/c1-7-35-27(33)15-19-11-8-9-14-25(19)36-18-24-21-16-22(30-37-28(2,3)29(4,5)38-30)26(34-6)17-23(21)31-32(24)20-12-10-13-20/h8-9,11,14,16-17,20H,7,10,12-13,15,18H2,1-6H3.
What are the key properties of ethyl 2-[2-[[2-cyclobutyl-6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[2-cyclobutyl-6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate has a molecular weight of 520.44 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-cyclobutyl-6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170559178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).