[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid

C20H22BNO5 — CID 22309458

IUPAC[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1c(B(O)O)cc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C20H22BNO5/c1-20(2,3)27-19(23)22-17-12-16(26-13-14-7-5-4-6-8-14)10-9-15(17)11-18(22)21(24)25/h4-12,24-25H,13H2,1-3H3
InChIKeyOGONSJPAZMVGTG-UHFFFAOYSA-N
MW367.21 g/mol
LogP2.68
Rot. Bonds4

About [1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid

[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid (PubChem CID 22309458) has the molecular formula C20H22BNO5 and a molecular weight of 367.21 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid.

Molecular Properties

Compound Name[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid
PubChem CID22309458
Molecular FormulaC20H22BNO5
Molecular Weight367.21 g/mol
Exact Mass367.16
IUPAC Name[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1c(B(O)O)cc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C20H22BNO5/c1-20(2,3)27-19(23)22-17-12-16(26-13-14-7-5-4-6-8-14)10-9-15(17)11-18(22)21(24)25/h4-12,24-25H,13H2,1-3H3
InChIKeyOGONSJPAZMVGTG-UHFFFAOYSA-N
XLogP2.68
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 57356814
CID 153276556
CID 153276556
tert-butyl 2-(6-chloropyrimidin-4-yl)-6-phenylmethoxyindole-1-carboxylate
CID 24902082
tert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate
CID 44754983
tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
CID 67423451
chlorooxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]borinic acid
CID 174717062
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776
tert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate
CID 66640267
methyl 6-phenylmethoxyindole-1-carboxylate
CID 11448893
1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-phenylmethoxyphenyl)benzimidazole-1,4-dicarboxylate
CID 135313346
tert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 134819140
7-phenylmethoxynaphthalene-2-carboxylic acid
CID 22243430

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid?
The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid (CID 22309458) is [1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid.
What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid?
The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid is CC(C)(C)OC(=O)n1c(B(O)O)cc2ccc(OCc3ccccc3)cc21.
What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid?
The InChIKey is OGONSJPAZMVGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BNO5/c1-20(2,3)27-19(23)22-17-12-16(26-13-14-7-5-4-6-8-14)10-9-15(17)11-18(22)21(24)25/h4-12,24-25H,13H2,1-3H3.
What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid?
[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid has a molecular weight of 367.21 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid is sourced from PubChem (CID 22309458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).