1-O-tert-butyl 7-O-methyl indole-1,7-dicarboxylate;[7-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

C30H35BN2O10 — CID 160846133

IUPAC1-O-tert-butyl 7-O-methyl indole-1,7-dicarboxylate;[7-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESCOC(=O)c1cccc2cc(B(O)O)n(C(=O)OC(C)(C)C)c12.COC(=O)c1cccc2ccn(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C15H18BNO6.C15H17NO4/c1-15(2,3)23-14(19)17-11(16(20)21)8-9-6-5-7-10(12(9)17)13(18)22-4;1-15(2,3)20-14(18)16-9-8-10-6-5-7-11(12(10)16)13(17)19-4/h5-8,20-21H,1-4H3;5-9H,1-4H3
InChIKeySIQZOIMEORUPRT-UHFFFAOYSA-N
MW594.43 g/mol
LogP4.10
Rot. Bonds3

About 1-O-tert-butyl 7-O-methyl indole-1,7-dicarboxylate;[7-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

1-O-tert-butyl 7-O-methyl indole-1,7-dicarboxylate;[7-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (PubChem CID 160846133) has the molecular formula C30H35BN2O10 and a molecular weight of 594.43 g/mol. Its IUPAC name is 1-O-tert-butyl 7-O-methyl indole-1,7-dicarboxylate;[7-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.

Molecular Properties

Compound Name1-O-tert-butyl 7-O-methyl indole-1,7-dicarboxylate;[7-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
PubChem CID160846133
Molecular FormulaC30H35BN2O10
Molecular Weight594.43 g/mol
Exact Mass594.24
IUPAC Name1-O-tert-butyl 7-O-methyl indole-1,7-dicarboxylate;[7-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESCOC(=O)c1cccc2cc(B(O)O)n(C(=O)OC(C)(C)C)c12.COC(=O)c1cccc2ccn(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C15H18BNO6.C15H17NO4/c1-15(2,3)23-14(19)17-11(16(20)21)8-9-6-5-7-10(12(9)17)13(18)22-4;1-15(2,3)20-14(18)16-9-8-10-6-5-7-11(12(10)16)13(17)19-4/h5-8,20-21H,1-4H3;5-9H,1-4H3
InChIKeySIQZOIMEORUPRT-UHFFFAOYSA-N
XLogP4.10
TPSA155.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.43
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 7-O-methyl indole-1,7-dicarboxylate;[7-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid with MolForge

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Related Compounds

ethane;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]boronic acid
CID 91274571
tert-butyl 6-(methylcarbamoyl)indole-1-carboxylate;[6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 162030450
tert-butyl 5-methoxy-7-methylindole-1-carboxylate
CID 100913508
9-O-tert-butyl 4-O-methyl carbazole-4,9-dicarboxylate
CID 132516778
1-O-tert-butyl 4-O-methyl 6-chloroindole-1,4-dicarboxylate
CID 59497618
[4,5,6,7-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 174084344
methyl 1-formylindole-7-carboxylate
CID 139994209
1-O-tert-butyl 4-O-methyl 3-formylindole-1,4-dicarboxylate
CID 91756313
[4-chloro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 58346965
tert-butyl 7-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]indole-1-carboxylate
CID 69367584
tert-butyl 7-fluoro-5-iodoindole-1-carboxylate
CID 66802356
[2-methoxy-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-d]pyrimidin-6-yl]boronic acid
CID 153352048

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 7-O-methyl indole-1,7-dicarboxylate;[7-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The IUPAC name of 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) is 1-O-tert-butyl 7-O-methyl indole-1,7-dicarboxylate;[7-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.
What is the SMILES notation for 1-O-tert-butyl 7-O-methyl indole-1,7-dicarboxylate;[7-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The canonical SMILES for 1-O-tert-butyl 7-O-methyl indole-1,7-dicarboxylate;[7-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is COC(=O)c1cccc2cc(B(O)O)n(C(=O)OC(C)(C)C)c12.COC(=O)c1cccc2ccn(C(=O)OC(C)(C)C)c12.
What is the InChIKey of 1-O-tert-butyl 7-O-methyl indole-1,7-dicarboxylate;[7-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The InChIKey is SIQZOIMEORUPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BNO6.C15H17NO4/c1-15(2,3)23-14(19)17-11(16(20)21)8-9-6-5-7-10(12(9)17)13(18)22-4;1-15(2,3)20-14(18)16-9-8-10-6-5-7-11(12(10)16)13(17)19-4/h5-8,20-21H,1-4H3;5-9H,1-4H3.
What are the key properties of 1-O-tert-butyl 7-O-methyl indole-1,7-dicarboxylate;[7-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
1-O-tert-butyl 7-O-methyl indole-1,7-dicarboxylate;[7-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid has a molecular weight of 594.43 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 7-O-methyl indole-1,7-dicarboxylate;[7-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is sourced from PubChem (CID 160846133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).