[5-[3-(1,3-dioxol-2-yl)propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

C19H24BNO6 — CID 141148112

IUPAC[5-[3-(1,3-dioxol-2-yl)propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1c(B(O)O)cc2cc(CCCC3OC=CO3)ccc21
InChIInChI=1S/C19H24BNO6/c1-19(2,3)27-18(22)21-15-8-7-13(5-4-6-17-25-9-10-26-17)11-14(15)12-16(21)20(23)24/h7-12,17,23-24H,4-6H2,1-3H3
InChIKeyCCDTVHOSRVUEQL-UHFFFAOYSA-N
MW373.21 g/mol
LogP2.27
Rot. Bonds5

About [5-[3-(1,3-dioxol-2-yl)propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

[5-[3-(1,3-dioxol-2-yl)propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (PubChem CID 141148112) has the molecular formula C19H24BNO6 and a molecular weight of 373.21 g/mol. Its IUPAC name is [5-[3-(1,3-dioxol-2-yl)propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.

Molecular Properties

Compound Name[5-[3-(1,3-dioxol-2-yl)propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
PubChem CID141148112
Molecular FormulaC19H24BNO6
Molecular Weight373.21 g/mol
Exact Mass373.17
IUPAC Name[5-[3-(1,3-dioxol-2-yl)propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1c(B(O)O)cc2cc(CCCC3OC=CO3)ccc21
InChIInChI=1S/C19H24BNO6/c1-19(2,3)27-18(22)21-15-8-7-13(5-4-6-17-25-9-10-26-17)11-14(15)12-16(21)20(23)24/h7-12,17,23-24H,4-6H2,1-3H3
InChIKeyCCDTVHOSRVUEQL-UHFFFAOYSA-N
XLogP2.27
TPSA90.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 52.27
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

tert-butyl 5-[3-(1,3-dioxol-2-yl)propyl]indole-1-carboxylate
CID 141148110
[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 57355739
[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 57355743
[6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 57356814
[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
chlorooxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]borinic acid
CID 174717062
[4,5,6,7-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 174084344
[2-[(cyclohexylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid
CID 90077482
tert-butyl 5-methoxy-2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indole-1-carboxylate
CID 24807321
[2-methoxy-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-d]pyrimidin-6-yl]boronic acid
CID 153352048
tert-butyl 6-(methylcarbamoyl)indole-1-carboxylate;[6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 162030450

Frequently Asked Questions

What is the IUPAC name of [5-[3-(1,3-dioxol-2-yl)propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The IUPAC name of [5-[3-(1,3-dioxol-2-yl)propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (CID 141148112) is [5-[3-(1,3-dioxol-2-yl)propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.
What is the SMILES notation for [5-[3-(1,3-dioxol-2-yl)propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The canonical SMILES for [5-[3-(1,3-dioxol-2-yl)propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is CC(C)(C)OC(=O)n1c(B(O)O)cc2cc(CCCC3OC=CO3)ccc21.
What is the InChIKey of [5-[3-(1,3-dioxol-2-yl)propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The InChIKey is CCDTVHOSRVUEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BNO6/c1-19(2,3)27-18(22)21-15-8-7-13(5-4-6-17-25-9-10-26-17)11-14(15)12-16(21)20(23)24/h7-12,17,23-24H,4-6H2,1-3H3.
What are the key properties of [5-[3-(1,3-dioxol-2-yl)propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
[5-[3-(1,3-dioxol-2-yl)propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid has a molecular weight of 373.21 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(1,3-dioxol-2-yl)propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is sourced from PubChem (CID 141148112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).