(4-boronophenyl)boronic acid;tert-butyl (2S)-2-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate

C84H101B2BrF4N8O12 — CID 157323211

About (4-boronophenyl)boronic acid;tert-butyl (2S)-2-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate

(4-boronophenyl)boronic acid;tert-butyl (2S)-2-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 157323211) has the molecular formula C84H101B2BrF4N8O12 and a molecular weight of 1592.30 g/mol. Its IUPAC name is (4-boronophenyl)boronic acid;tert-butyl (2S)-2-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-boronophenyl)boronic acid;tert-butyl (2S)-2-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate
• PubChem CID: 157323211
• Molecular Formula: C84H101B2BrF4N8O12
• Molecular Weight: 1592.30 g/mol
• Exact Mass: 1590.68
• IUPAC Name: (4-boronophenyl)boronic acid;tert-butyl (2S)-2-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1Cc1c(-c2ccc(-c3[nH]c4cc(F)ccc4c3C[C@@H]3CCCN3C(=O)OC(C)(C)C)cc2)[nH]c2cc(F)ccc12.CC(C)(C)OC(=O)N1CCC[C@H]1Cc1c(Br)[nH]c2cc(F)ccc12.CC(C)(C)OC(=O)N1CCC[C@H]1Cc1c[nH]c2cc(F)ccc12.OB(O)c1ccc(B(O)O)cc1
• InChI: InChI=1S/C42H48F2N4O4.C18H22BrFN2O2.C18H23FN2O2.C6H8B2O4/c1-41(2,3)51-39(49)47-19-7-9-29(47)23-33-31-17-15-27(43)21-35(31)45-37(33)25-11-13-26(14-12-25)38-34(32-18-16-28(44)22-36(32)46-38)24-30-10-8-20-48(30)40(50)52-42(4,5)6;1-18(2,3)24-17(23)22-8-4-5-12(22)10-14-13-7-6-11(20)9-15(13)21-16(14)19;1-18(2,3)23-17(22)21-8-4-5-14(21)9-12-11-20-16-10-13(19)6-7-15(12)16;9-7(10)5-1-2-6(4-3-5)8(11)12/h11-18,21-22,29-30,45-46H,7-10,19-20,23-24H2,1-6H3;6-7,9,12,21H,4-5,8,10H2,1-3H3;6-7,10-11,14,20H,4-5,8-9H2,1-3H3;1-4,9-12H/t29-,30-;12-;14-;/m000./s1
• InChIKey: BEKKIDKGFZKSDD-TUFOPDFMSA-N
• XLogP: 16.45
• TPSA: 262.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1592.30
LogP ≤ 5	16.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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 (4-boronophenyl)boronic acid;tert-butyl (2S)-2-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?

The IUPAC name of (4-boronophenyl)boronic acid;tert-butyl (2S)-2-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate (CID 157323211) is (4-boronophenyl)boronic acid;tert-butyl (2S)-2-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for (4-boronophenyl)boronic acid;tert-butyl (2S)-2-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for (4-boronophenyl)boronic acid;tert-butyl (2S)-2-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1Cc1c(-c2ccc(-c3[nH]c4cc(F)ccc4c3C[C@@H]3CCCN3C(=O)OC(C)(C)C)cc2)[nH]c2cc(F)ccc12.CC(C)(C)OC(=O)N1CCC[C@H]1Cc1c(Br)[nH]c2cc(F)ccc12.CC(C)(C)OC(=O)N1CCC[C@H]1Cc1c[nH]c2cc(F)ccc12.OB(O)c1ccc(B(O)O)cc1.

What is the InChIKey of (4-boronophenyl)boronic acid;tert-butyl (2S)-2-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?

The InChIKey is BEKKIDKGFZKSDD-TUFOPDFMSA-N. The full InChI is InChI=1S/C42H48F2N4O4.C18H22BrFN2O2.C18H23FN2O2.C6H8B2O4/c1-41(2,3)51-39(49)47-19-7-9-29(47)23-33-31-17-15-27(43)21-35(31)45-37(33)25-11-13-26(14-12-25)38-34(32-18-16-28(44)22-36(32)46-38)24-30-10-8-20-48(30)40(50)52-42(4,5)6;1-18(2,3)24-17(23)22-8-4-5-12(22)10-14-13-7-6-11(20)9-15(13)21-16(14)19;1-18(2,3)23-17(22)21-8-4-5-14(21)9-12-11-20-16-10-13(19)6-7-15(12)16;9-7(10)5-1-2-6(4-3-5)8(11)12/h11-18,21-22,29-30,45-46H,7-10,19-20,23-24H2,1-6H3;6-7,9,12,21H,4-5,8,10H2,1-3H3;6-7,10-11,14,20H,4-5,8-9H2,1-3H3;1-4,9-12H/t29-,30-;12-;14-;/m000./s1.

What are the key properties of (4-boronophenyl)boronic acid;tert-butyl (2S)-2-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?

(4-boronophenyl)boronic acid;tert-butyl (2S)-2-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 1592.30 g/mol, XLogP of 16.45, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-boronophenyl)boronic acid;tert-butyl (2S)-2-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 157323211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).