[3-cyclohexyl-6-methoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]boronic acid

C22H30BNO6 — CID 59664971

IUPAC[3-cyclohexyl-6-methoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]boronic acid
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(B(O)O)n(CC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C22H30BNO6/c1-22(2,3)30-18(25)13-24-17-12-15(21(26)29-4)10-11-16(17)19(20(24)23(27)28)14-8-6-5-7-9-14/h10-12,14,27-28H,5-9,13H2,1-4H3
InChIKeyWOAXJUCFQKERNE-UHFFFAOYSA-N
MW415.30 g/mol
LogP2.50
Rot. Bonds5

About [3-cyclohexyl-6-methoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]boronic acid

[3-cyclohexyl-6-methoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]boronic acid (PubChem CID 59664971) has the molecular formula C22H30BNO6 and a molecular weight of 415.30 g/mol. Its IUPAC name is [3-cyclohexyl-6-methoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]boronic acid.

Molecular Properties

Compound Name[3-cyclohexyl-6-methoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]boronic acid
PubChem CID59664971
Molecular FormulaC22H30BNO6
Molecular Weight415.30 g/mol
Exact Mass415.22
IUPAC Name[3-cyclohexyl-6-methoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]boronic acid
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(B(O)O)n(CC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C22H30BNO6/c1-22(2,3)30-18(25)13-24-17-12-15(21(26)29-4)10-11-16(17)19(20(24)23(27)28)14-8-6-5-7-9-14/h10-12,14,27-28H,5-9,13H2,1-4H3
InChIKeyWOAXJUCFQKERNE-UHFFFAOYSA-N
XLogP2.50
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate
CID 11248662
methyl 3-cyclohexyl-2-(2,3-dihydrofuran-3-yl)-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate
CID 70839027
methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate
CID 23152393
methyl 2-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-cyclohexylindole-6-carboxylate
CID 68921984
methyl 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylate
CID 156876931
methyl 2-bromo-1-(2-cyanoethyl)-3-cyclohexylindole-6-carboxylate
CID 58765170
methyl 2-[2-(aminomethyl)-4-fluorophenyl]-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate
CID 68506958
methyl 3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carboxylate
CID 58866261
methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate
CID 23152709
methyl 2-(2-bromoacetyl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate
CID 21105283
methyl 3-cyclohexyl-2-methyl-1-tributylstannylindole-6-carboxylate
CID 66969307
3-cyclopentyl-1-methyl-2-propylindole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylate
CID 158309522

Frequently Asked Questions

What is the IUPAC name of [3-cyclohexyl-6-methoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]boronic acid?
The IUPAC name of [3-cyclohexyl-6-methoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]boronic acid (CID 59664971) is [3-cyclohexyl-6-methoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]boronic acid.
What is the SMILES notation for [3-cyclohexyl-6-methoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]boronic acid?
The canonical SMILES for [3-cyclohexyl-6-methoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]boronic acid is COC(=O)c1ccc2c(C3CCCCC3)c(B(O)O)n(CC(=O)OC(C)(C)C)c2c1.
What is the InChIKey of [3-cyclohexyl-6-methoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]boronic acid?
The InChIKey is WOAXJUCFQKERNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BNO6/c1-22(2,3)30-18(25)13-24-17-12-15(21(26)29-4)10-11-16(17)19(20(24)23(27)28)14-8-6-5-7-9-14/h10-12,14,27-28H,5-9,13H2,1-4H3.
What are the key properties of [3-cyclohexyl-6-methoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]boronic acid?
[3-cyclohexyl-6-methoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]boronic acid has a molecular weight of 415.30 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclohexyl-6-methoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]boronic acid is sourced from PubChem (CID 59664971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).