ethane;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]boronic acid

C15H22BNO4 — CID 91274571

IUPACethane;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]boronic acid
SMILESCC.CC(C)(C)OC(=O)n1ccc2cccc(B(O)O)c21
InChIInChI=1S/C13H16BNO4.C2H6/c1-13(2,3)19-12(16)15-8-7-9-5-4-6-10(11(9)15)14(17)18;1-2/h4-8,17-18H,1-3H3;1-2H3
InChIKeyFDJUMWWGZGURNE-UHFFFAOYSA-N
MW291.16 g/mol
LogP2.13
Rot. Bonds1

About ethane;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]boronic acid

ethane;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]boronic acid (PubChem CID 91274571) has the molecular formula C15H22BNO4 and a molecular weight of 291.16 g/mol. Its IUPAC name is ethane;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]boronic acid.

Molecular Properties

Compound Nameethane;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]boronic acid
PubChem CID91274571
Molecular FormulaC15H22BNO4
Molecular Weight291.16 g/mol
Exact Mass291.16
IUPAC Nameethane;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]boronic acid
SMILESCC.CC(C)(C)OC(=O)n1ccc2cccc(B(O)O)c21
InChIInChI=1S/C13H16BNO4.C2H6/c1-13(2,3)19-12(16)15-8-7-9-5-4-6-10(11(9)15)14(17)18;1-2/h4-8,17-18H,1-3H3;1-2H3
InChIKeyFDJUMWWGZGURNE-UHFFFAOYSA-N
XLogP2.13
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 7-O-methyl indole-1,7-dicarboxylate;[7-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 160846133
tert-butyl 7-chloropyrrolo[2,3-c]pyridine-1-carboxylate
CID 155294375
tert-butyl furo[3,4-b]pyrrole-1-carboxylate
CID 168870620
tert-butyl 7-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]indole-1-carboxylate
CID 69367584
tert-butyl 7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]indole-1-carboxylate
CID 23544630
tert-butyl 5-methoxy-7-methylindole-1-carboxylate
CID 100913508
tert-butyl 7-fluoro-5-iodoindole-1-carboxylate
CID 66802356
1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid
CID 22344502
tert-butyl 8,9-dihydrobenzo[g]indole-1-carboxylate
CID 24766114
tert-butyl 2,4-dichloropyrrolo[3,2-d]pyrimidine-5-carboxylate
CID 71304622
tert-butyl 5-hydroxyindole-1-carboxylate
CID 22596220
tert-butyl 7-[(6-aminopurin-9-yl)methyl]indole-1-carboxylate
CID 129244616

Frequently Asked Questions

What is the IUPAC name of ethane;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]boronic acid?
The IUPAC name of ethane;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]boronic acid (CID 91274571) is ethane;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]boronic acid.
What is the SMILES notation for ethane;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]boronic acid?
The canonical SMILES for ethane;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]boronic acid is CC.CC(C)(C)OC(=O)n1ccc2cccc(B(O)O)c21.
What is the InChIKey of ethane;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]boronic acid?
The InChIKey is FDJUMWWGZGURNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BNO4.C2H6/c1-13(2,3)19-12(16)15-8-7-9-5-4-6-10(11(9)15)14(17)18;1-2/h4-8,17-18H,1-3H3;1-2H3.
What are the key properties of ethane;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]boronic acid?
ethane;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]boronic acid has a molecular weight of 291.16 g/mol, XLogP of 2.13, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]boronic acid is sourced from PubChem (CID 91274571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).