tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid;[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid

C120H136B4N8O16 — CID 162165905

About tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid;[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid

tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid;[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid (PubChem CID 162165905) has the molecular formula C120H136B4N8O16 and a molecular weight of 1989.70 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid;[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid;[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid
• PubChem CID: 162165905
• Molecular Formula: C120H136B4N8O16
• Molecular Weight: 1989.70 g/mol
• Exact Mass: 1989.04
• IUPAC Name: tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid;[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4cc(B(O)O)ccc4c3)cc2C1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3)cc2C1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4ccc(B(O)O)cc4c3)cc2C1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4ccc(B5OC(C)(C)C(C)(C)O5)cc4c3)cc2C1
• InChI: InChI=1S/2C33H39BN2O4.2C27H29BN2O4/c1-31(2,3)38-30(37)36-16-8-9-29(36)28-20-25-18-23(13-15-27(25)35-28)21-10-11-24-19-26(14-12-22(24)17-21)34-39-32(4,5)33(6,7)40-34;1-31(2,3)38-30(37)36-16-8-9-29(36)28-20-25-18-23(13-15-27(25)35-28)22-11-10-21-12-14-26(19-24(21)17-22)34-39-32(4,5)33(6,7)40-34;1-27(2,3)34-26(31)30-12-4-5-25(30)24-16-21-14-19(9-11-23(21)29-24)17-6-7-20-15-22(28(32)33)10-8-18(20)13-17;1-27(2,3)34-26(31)30-12-4-5-25(30)24-16-21-14-19(9-11-23(21)29-24)18-7-6-17-8-10-22(28(32)33)15-20(17)13-18/h2*10-15,17-19,29H,8-9,16,20H2,1-7H3;2*6-11,13-15,25,32-33H,4-5,12,16H2,1-3H3/t2*29-;2*25-/m0000/s1
• InChIKey: ZNCWECWYFFGOFD-KIZGCSMYSA-N
• XLogP: 22.10
• TPSA: 285.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1989.70
LogP ≤ 5	22.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid;[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid?

The IUPAC name of tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid;[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid (CID 162165905) is tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid;[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid.

What is the SMILES notation for tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid;[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid?

The canonical SMILES for tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid;[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid is CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4cc(B(O)O)ccc4c3)cc2C1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3)cc2C1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4ccc(B(O)O)cc4c3)cc2C1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4ccc(B5OC(C)(C)C(C)(C)O5)cc4c3)cc2C1.

What is the InChIKey of tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid;[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid?

The InChIKey is ZNCWECWYFFGOFD-KIZGCSMYSA-N. The full InChI is InChI=1S/2C33H39BN2O4.2C27H29BN2O4/c1-31(2,3)38-30(37)36-16-8-9-29(36)28-20-25-18-23(13-15-27(25)35-28)21-10-11-24-19-26(14-12-22(24)17-21)34-39-32(4,5)33(6,7)40-34;1-31(2,3)38-30(37)36-16-8-9-29(36)28-20-25-18-23(13-15-27(25)35-28)22-11-10-21-12-14-26(19-24(21)17-22)34-39-32(4,5)33(6,7)40-34;1-27(2,3)34-26(31)30-12-4-5-25(30)24-16-21-14-19(9-11-23(21)29-24)17-6-7-20-15-22(28(32)33)10-8-18(20)13-17;1-27(2,3)34-26(31)30-12-4-5-25(30)24-16-21-14-19(9-11-23(21)29-24)18-7-6-17-8-10-22(28(32)33)15-20(17)13-18/h2*10-15,17-19,29H,8-9,16,20H2,1-7H3;2*6-11,13-15,25,32-33H,4-5,12,16H2,1-3H3/t2*29-;2*25-/m0000/s1.

What are the key properties of tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid;[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid?

tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid;[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid has a molecular weight of 1989.70 g/mol, XLogP of 22.10, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid;[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid is sourced from PubChem (CID 162165905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).