tert-butyl 6-(methylcarbamoyl)indole-1-carboxylate;[6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

C30H37BN4O8 — CID 162030450

IUPACtert-butyl 6-(methylcarbamoyl)indole-1-carboxylate;[6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESCNC(=O)c1ccc2cc(B(O)O)n(C(=O)OC(C)(C)C)c2c1.CNC(=O)c1ccc2ccn(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C15H19BN2O5.C15H18N2O3/c1-15(2,3)23-14(20)18-11-7-10(13(19)17-4)6-5-9(11)8-12(18)16(21)22;1-15(2,3)20-14(19)17-8-7-10-5-6-11(9-12(10)17)13(18)16-4/h5-8,21-22H,1-4H3,(H,17,19);5-9H,1-4H3,(H,16,18)
InChIKeyYVYJMGCCKSZTJG-UHFFFAOYSA-N
MW592.46 g/mol
LogP3.25
Rot. Bonds3

About tert-butyl 6-(methylcarbamoyl)indole-1-carboxylate;[6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

tert-butyl 6-(methylcarbamoyl)indole-1-carboxylate;[6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (PubChem CID 162030450) has the molecular formula C30H37BN4O8 and a molecular weight of 592.46 g/mol. Its IUPAC name is tert-butyl 6-(methylcarbamoyl)indole-1-carboxylate;[6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.

Molecular Properties

Compound Nametert-butyl 6-(methylcarbamoyl)indole-1-carboxylate;[6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
PubChem CID162030450
Molecular FormulaC30H37BN4O8
Molecular Weight592.46 g/mol
Exact Mass592.27
IUPAC Nametert-butyl 6-(methylcarbamoyl)indole-1-carboxylate;[6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESCNC(=O)c1ccc2cc(B(O)O)n(C(=O)OC(C)(C)C)c2c1.CNC(=O)c1ccc2ccn(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C15H19BN2O5.C15H18N2O3/c1-15(2,3)23-14(20)18-11-7-10(13(19)17-4)6-5-9(11)8-12(18)16(21)22;1-15(2,3)20-14(19)17-8-7-10-5-6-11(9-12(10)17)13(18)16-4/h5-8,21-22H,1-4H3,(H,17,19);5-9H,1-4H3,(H,16,18)
InChIKeyYVYJMGCCKSZTJG-UHFFFAOYSA-N
XLogP3.25
TPSA161.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.46
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid
CID 22344502
tert-butyl 5-(sulfanylcarbamoyl)indole-1-carboxylate
CID 91479013
[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
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 6-(hydroxymethyl)indole-1-carboxylate
CID 23560816
tert-butyl 6-bromo-5-chloroindole-1-carboxylate
CID 58508986
tert-butyl 6-(fluoromethyl)indole-1-carboxylate
CID 14616864
tert-butyl 5-(benzylcarbamoyl)indole-1-carboxylate
CID 164888188
tert-butyl 5-carbamothioylindole-1-carboxylate
CID 76846579
tert-butyl 5-hydroxyindole-1-carboxylate
CID 22596220
tert-butyl 6-bromo-5-methylindole-1-carboxylate
CID 172561503

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(methylcarbamoyl)indole-1-carboxylate;[6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The IUPAC name of tert-butyl 6-(methylcarbamoyl)indole-1-carboxylate;[6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (CID 162030450) is tert-butyl 6-(methylcarbamoyl)indole-1-carboxylate;[6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.
What is the SMILES notation for tert-butyl 6-(methylcarbamoyl)indole-1-carboxylate;[6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The canonical SMILES for tert-butyl 6-(methylcarbamoyl)indole-1-carboxylate;[6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is CNC(=O)c1ccc2cc(B(O)O)n(C(=O)OC(C)(C)C)c2c1.CNC(=O)c1ccc2ccn(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl 6-(methylcarbamoyl)indole-1-carboxylate;[6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The InChIKey is YVYJMGCCKSZTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BN2O5.C15H18N2O3/c1-15(2,3)23-14(20)18-11-7-10(13(19)17-4)6-5-9(11)8-12(18)16(21)22;1-15(2,3)20-14(19)17-8-7-10-5-6-11(9-12(10)17)13(18)16-4/h5-8,21-22H,1-4H3,(H,17,19);5-9H,1-4H3,(H,16,18).
What are the key properties of tert-butyl 6-(methylcarbamoyl)indole-1-carboxylate;[6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
tert-butyl 6-(methylcarbamoyl)indole-1-carboxylate;[6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid has a molecular weight of 592.46 g/mol, XLogP of 3.25, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(methylcarbamoyl)indole-1-carboxylate;[6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is sourced from PubChem (CID 162030450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).