[2-cyclobutyl-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-6-methoxyindazol-5-yl]boronic acid

C23H27BN2O6 — CID 170559363

IUPAC[2-cyclobutyl-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-6-methoxyindazol-5-yl]boronic acid
SMILESCCOC(=O)Cc1ccccc1OCc1c2cc(B(O)O)c(OC)cc2nn1C1CCC1
InChIInChI=1S/C23H27BN2O6/c1-3-31-23(27)11-15-7-4-5-10-21(15)32-14-20-17-12-18(24(28)29)22(30-2)13-19(17)25-26(20)16-8-6-9-16/h4-5,7,10,12-13,16,28-29H,3,6,8-9,11,14H2,1-2H3
InChIKeyJMBHRCPAAAASHG-UHFFFAOYSA-N
MW438.29 g/mol
LogP2.13
Rot. Bonds9

About [2-cyclobutyl-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-6-methoxyindazol-5-yl]boronic acid

[2-cyclobutyl-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-6-methoxyindazol-5-yl]boronic acid (PubChem CID 170559363) has the molecular formula C23H27BN2O6 and a molecular weight of 438.29 g/mol. Its IUPAC name is [2-cyclobutyl-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-6-methoxyindazol-5-yl]boronic acid.

Molecular Properties

Compound Name[2-cyclobutyl-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-6-methoxyindazol-5-yl]boronic acid
PubChem CID170559363
Molecular FormulaC23H27BN2O6
Molecular Weight438.29 g/mol
Exact Mass438.20
IUPAC Name[2-cyclobutyl-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-6-methoxyindazol-5-yl]boronic acid
SMILESCCOC(=O)Cc1ccccc1OCc1c2cc(B(O)O)c(OC)cc2nn1C1CCC1
InChIInChI=1S/C23H27BN2O6/c1-3-31-23(27)11-15-7-4-5-10-21(15)32-14-20-17-12-18(24(28)29)22(30-2)13-19(17)25-26(20)16-8-6-9-16/h4-5,7,10,12-13,16,28-29H,3,6,8-9,11,14H2,1-2H3
InChIKeyJMBHRCPAAAASHG-UHFFFAOYSA-N
XLogP2.13
TPSA103.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.29
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-cyclobutyl-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-6-methoxyindazol-5-yl]boronic acid with MolForge

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Related Compounds

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
ethyl 2-[2-[[5-(3-carbamimidoylphenyl)-2-cyclopentylindazol-3-yl]methoxy]phenyl]acetate
CID 170559521
ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylpyrazolo[3,4-b]pyridin-3-yl]methoxy]phenyl]acetate
CID 170559633
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-[2-[[5-(1-aminoisoquinolin-5-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]phenyl]acetate
CID 170559451
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-(1-aminoisoquinolin-5-yl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate
CID 170559623
ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate
CID 170558861
ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]phenyl]acetate
CID 170559393
ethyl 2-[2-[[5-bromo-1-(oxan-3-yl)indazol-3-yl]methoxy]phenyl]acetate
CID 170559626
5-bromo-2-cyclobutyl-3-[[2-(2-ethoxyethyl)-4-methylphenoxy]methyl]indazole
CID 175637521

Frequently Asked Questions

What is the IUPAC name of [2-cyclobutyl-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-6-methoxyindazol-5-yl]boronic acid?
The IUPAC name of [2-cyclobutyl-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-6-methoxyindazol-5-yl]boronic acid (CID 170559363) is [2-cyclobutyl-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-6-methoxyindazol-5-yl]boronic acid.
What is the SMILES notation for [2-cyclobutyl-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-6-methoxyindazol-5-yl]boronic acid?
The canonical SMILES for [2-cyclobutyl-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-6-methoxyindazol-5-yl]boronic acid is CCOC(=O)Cc1ccccc1OCc1c2cc(B(O)O)c(OC)cc2nn1C1CCC1.
What is the InChIKey of [2-cyclobutyl-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-6-methoxyindazol-5-yl]boronic acid?
The InChIKey is JMBHRCPAAAASHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BN2O6/c1-3-31-23(27)11-15-7-4-5-10-21(15)32-14-20-17-12-18(24(28)29)22(30-2)13-19(17)25-26(20)16-8-6-9-16/h4-5,7,10,12-13,16,28-29H,3,6,8-9,11,14H2,1-2H3.
What are the key properties of [2-cyclobutyl-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-6-methoxyindazol-5-yl]boronic acid?
[2-cyclobutyl-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-6-methoxyindazol-5-yl]boronic acid has a molecular weight of 438.29 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclobutyl-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-6-methoxyindazol-5-yl]boronic acid is sourced from PubChem (CID 170559363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).