[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

C21H31BN2O6 — CID 57355743

IUPAC[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESCOC1(OC)CCN(Cc2ccc3c(c2)cc(B(O)O)n3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H31BN2O6/c1-20(2,3)30-19(25)24-17-7-6-15(12-16(17)13-18(24)22(26)27)14-23-10-8-21(28-4,29-5)9-11-23/h6-7,12-13,26-27H,8-11,14H2,1-5H3
InChIKeyPFVDVTKMMZFCJR-UHFFFAOYSA-N
MW418.30 g/mol
LogP1.69
Rot. Bonds5

About [5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (PubChem CID 57355743) has the molecular formula C21H31BN2O6 and a molecular weight of 418.30 g/mol. Its IUPAC name is [5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.

Molecular Properties

Compound Name[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
PubChem CID57355743
Molecular FormulaC21H31BN2O6
Molecular Weight418.30 g/mol
Exact Mass418.23
IUPAC Name[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESCOC1(OC)CCN(Cc2ccc3c(c2)cc(B(O)O)n3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H31BN2O6/c1-20(2,3)30-19(25)24-17-7-6-15(12-16(17)13-18(24)22(26)27)14-23-10-8-21(28-4,29-5)9-11-23/h6-7,12-13,26-27H,8-11,14H2,1-5H3
InChIKeyPFVDVTKMMZFCJR-UHFFFAOYSA-N
XLogP1.69
TPSA93.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid with MolForge

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Related Compounds

[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 57355739
[5-[3-(1,3-dioxol-2-yl)propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 141148112
chlorooxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]borinic acid
CID 174717062
[6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 57356814
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723
5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylbenzoic acid
CID 118695318
[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid
CID 22309458
[4,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 131364457
tert-butyl 2-[6-(dimethylamino)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68810209
tert-butyl 2-(6-ethenyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68815556
[2-methoxy-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-d]pyrimidin-6-yl]boronic acid
CID 153352048
tert-butyl 2-[6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68809003

Frequently Asked Questions

What is the IUPAC name of [5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The IUPAC name of [5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (CID 57355743) is [5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.
What is the SMILES notation for [5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The canonical SMILES for [5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is COC1(OC)CCN(Cc2ccc3c(c2)cc(B(O)O)n3C(=O)OC(C)(C)C)CC1.
What is the InChIKey of [5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The InChIKey is PFVDVTKMMZFCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BN2O6/c1-20(2,3)30-19(25)24-17-7-6-15(12-16(17)13-18(24)22(26)27)14-23-10-8-21(28-4,29-5)9-11-23/h6-7,12-13,26-27H,8-11,14H2,1-5H3.
What are the key properties of [5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid has a molecular weight of 418.30 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is sourced from PubChem (CID 57355743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).