5-O-benzyl 1-O-tert-butyl indole-1,5-dicarboxylate;5-O-benzyl 1-O-tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1,5-dicarboxylate;benzyl 1H-indole-5-carboxylate;1H-indole-5-carboxylic acid;2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-5-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonylindol-2-yl]boronic acid

C128H137BN8O30Si2 — CID 158663333

About 5-O-benzyl 1-O-tert-butyl indole-1,5-dicarboxylate;5-O-benzyl 1-O-tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1,5-dicarboxylate;benzyl 1H-indole-5-carboxylate;1H-indole-5-carboxylic acid;2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-5-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonylindol-2-yl]boronic acid

5-O-benzyl 1-O-tert-butyl indole-1,5-dicarboxylate;5-O-benzyl 1-O-tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1,5-dicarboxylate;benzyl 1H-indole-5-carboxylate;1H-indole-5-carboxylic acid;2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-5-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonylindol-2-yl]boronic acid (PubChem CID 158663333) has the molecular formula C128H137BN8O30Si2 and a molecular weight of 2334.51 g/mol. Its IUPAC name is 5-O-benzyl 1-O-tert-butyl indole-1,5-dicarboxylate;5-O-benzyl 1-O-tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1,5-dicarboxylate;benzyl 1H-indole-5-carboxylate;1H-indole-5-carboxylic acid;2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-5-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonylindol-2-yl]boronic acid.

Molecular Properties

• Compound Name: 5-O-benzyl 1-O-tert-butyl indole-1,5-dicarboxylate;5-O-benzyl 1-O-tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1,5-dicarboxylate;benzyl 1H-indole-5-carboxylate;1H-indole-5-carboxylic acid;2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-5-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonylindol-2-yl]boronic acid
• PubChem CID: 158663333
• Molecular Formula: C128H137BN8O30Si2
• Molecular Weight: 2334.51 g/mol
• Exact Mass: 2332.91
• IUPAC Name: 5-O-benzyl 1-O-tert-butyl indole-1,5-dicarboxylate;5-O-benzyl 1-O-tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1,5-dicarboxylate;benzyl 1H-indole-5-carboxylate;1H-indole-5-carboxylic acid;2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-5-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonylindol-2-yl]boronic acid
• SMILES: CC(C)(C)OC(=O)n1c(B(O)O)cc2cc(C(=O)OCc3ccccc3)ccc21.CC(C)(C)OC(=O)n1ccc2cc(C(=O)OCc3ccccc3)ccc21.COC(=O)c1cc(-c2cc3cc(C(=O)O)ccc3n2C(=O)OC(C)(C)C)c(=O)n(COCC[Si](C)(C)C)c1.COC(=O)c1cc(-c2cc3cc(C(=O)OCc4ccccc4)ccc3n2C(=O)OC(C)(C)C)c(=O)n(COCC[Si](C)(C)C)c1.O=C(O)c1ccc2[nH]ccc2c1.O=C(OCc1ccccc1)c1ccc2[nH]ccc2c1
• InChI: InChI=1S/C34H40N2O8Si.C27H34N2O8Si.C21H22BNO6.C21H21NO4.C16H13NO2.C9H7NO2/c1-34(2,3)44-33(40)36-28-14-13-24(32(39)43-21-23-11-9-8-10-12-23)17-25(28)19-29(36)27-18-26(31(38)41-4)20-35(30(27)37)22-42-15-16-45(5,6)7;1-27(2,3)37-26(34)29-21-9-8-17(24(31)32)12-18(21)14-22(29)20-13-19(25(33)35-4)15-28(23(20)30)16-36-10-11-38(5,6)7;1-21(2,3)29-20(25)23-17-10-9-15(11-16(17)12-18(23)22(26)27)19(24)28-13-14-7-5-4-6-8-14;1-21(2,3)26-20(24)22-12-11-16-13-17(9-10-18(16)22)19(23)25-14-15-7-5-4-6-8-15;18-16(19-11-12-4-2-1-3-5-12)14-6-7-15-13(10-14)8-9-17-15;11-9(12)7-1-2-8-6(5-7)3-4-10-8/h8-14,17-20H,15-16,21-22H2,1-7H3;8-9,12-15H,10-11,16H2,1-7H3,(H,31,32);4-12,26-27H,13H2,1-3H3;4-13H,14H2,1-3H3;1-10,17H,11H2;1-5,10H,(H,11,12)
• InChIKey: IDAMAZMLYZWOQN-UHFFFAOYSA-N
• XLogP: 24.39
• TPSA: 491.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 29
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2334.51
LogP ≤ 5	24.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-tert-butyl indole-1,5-dicarboxylate;5-O-benzyl 1-O-tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1,5-dicarboxylate;benzyl 1H-indole-5-carboxylate;1H-indole-5-carboxylic acid;2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-5-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonylindol-2-yl]boronic acid?

The IUPAC name of 5-O-benzyl 1-O-tert-butyl indole-1,5-dicarboxylate;5-O-benzyl 1-O-tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1,5-dicarboxylate;benzyl 1H-indole-5-carboxylate;1H-indole-5-carboxylic acid;2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-5-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonylindol-2-yl]boronic acid (CID 158663333) is 5-O-benzyl 1-O-tert-butyl indole-1,5-dicarboxylate;5-O-benzyl 1-O-tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1,5-dicarboxylate;benzyl 1H-indole-5-carboxylate;1H-indole-5-carboxylic acid;2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-5-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonylindol-2-yl]boronic acid.

What is the SMILES notation for 5-O-benzyl 1-O-tert-butyl indole-1,5-dicarboxylate;5-O-benzyl 1-O-tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1,5-dicarboxylate;benzyl 1H-indole-5-carboxylate;1H-indole-5-carboxylic acid;2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-5-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonylindol-2-yl]boronic acid?

The canonical SMILES for 5-O-benzyl 1-O-tert-butyl indole-1,5-dicarboxylate;5-O-benzyl 1-O-tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1,5-dicarboxylate;benzyl 1H-indole-5-carboxylate;1H-indole-5-carboxylic acid;2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-5-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonylindol-2-yl]boronic acid is CC(C)(C)OC(=O)n1c(B(O)O)cc2cc(C(=O)OCc3ccccc3)ccc21.CC(C)(C)OC(=O)n1ccc2cc(C(=O)OCc3ccccc3)ccc21.COC(=O)c1cc(-c2cc3cc(C(=O)O)ccc3n2C(=O)OC(C)(C)C)c(=O)n(COCC[Si](C)(C)C)c1.COC(=O)c1cc(-c2cc3cc(C(=O)OCc4ccccc4)ccc3n2C(=O)OC(C)(C)C)c(=O)n(COCC[Si](C)(C)C)c1.O=C(O)c1ccc2[nH]ccc2c1.O=C(OCc1ccccc1)c1ccc2[nH]ccc2c1.

What is the InChIKey of 5-O-benzyl 1-O-tert-butyl indole-1,5-dicarboxylate;5-O-benzyl 1-O-tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1,5-dicarboxylate;benzyl 1H-indole-5-carboxylate;1H-indole-5-carboxylic acid;2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-5-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonylindol-2-yl]boronic acid?

The InChIKey is IDAMAZMLYZWOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O8Si.C27H34N2O8Si.C21H22BNO6.C21H21NO4.C16H13NO2.C9H7NO2/c1-34(2,3)44-33(40)36-28-14-13-24(32(39)43-21-23-11-9-8-10-12-23)17-25(28)19-29(36)27-18-26(31(38)41-4)20-35(30(27)37)22-42-15-16-45(5,6)7;1-27(2,3)37-26(34)29-21-9-8-17(24(31)32)12-18(21)14-22(29)20-13-19(25(33)35-4)15-28(23(20)30)16-36-10-11-38(5,6)7;1-21(2,3)29-20(25)23-17-10-9-15(11-16(17)12-18(23)22(26)27)19(24)28-13-14-7-5-4-6-8-14;1-21(2,3)26-20(24)22-12-11-16-13-17(9-10-18(16)22)19(23)25-14-15-7-5-4-6-8-15;18-16(19-11-12-4-2-1-3-5-12)14-6-7-15-13(10-14)8-9-17-15;11-9(12)7-1-2-8-6(5-7)3-4-10-8/h8-14,17-20H,15-16,21-22H2,1-7H3;8-9,12-15H,10-11,16H2,1-7H3,(H,31,32);4-12,26-27H,13H2,1-3H3;4-13H,14H2,1-3H3;1-10,17H,11H2;1-5,10H,(H,11,12).

What are the key properties of 5-O-benzyl 1-O-tert-butyl indole-1,5-dicarboxylate;5-O-benzyl 1-O-tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1,5-dicarboxylate;benzyl 1H-indole-5-carboxylate;1H-indole-5-carboxylic acid;2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-5-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonylindol-2-yl]boronic acid?

5-O-benzyl 1-O-tert-butyl indole-1,5-dicarboxylate;5-O-benzyl 1-O-tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1,5-dicarboxylate;benzyl 1H-indole-5-carboxylate;1H-indole-5-carboxylic acid;2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-5-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonylindol-2-yl]boronic acid has a molecular weight of 2334.51 g/mol, XLogP of 24.39, 29 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-benzyl 1-O-tert-butyl indole-1,5-dicarboxylate;5-O-benzyl 1-O-tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1,5-dicarboxylate;benzyl 1H-indole-5-carboxylate;1H-indole-5-carboxylic acid;2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-5-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonylindol-2-yl]boronic acid is sourced from PubChem (CID 158663333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).