benzylboronic acid;methyl (E)-2-[(2S,3S,12bS)-3-(bromomethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-(2-iodoethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;bis(methyl (E)-2-[(2S,12bS)-8-methoxy-3-(2-phenylethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate)

C133H161BBrIN10O17 — CID 162044348

About benzylboronic acid;methyl (E)-2-[(2S,3S,12bS)-3-(bromomethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-(2-iodoethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;bis(methyl (E)-2-[(2S,12bS)-8-methoxy-3-(2-phenylethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate)

benzylboronic acid;methyl (E)-2-[(2S,3S,12bS)-3-(bromomethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-(2-iodoethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;bis(methyl (E)-2-[(2S,12bS)-8-methoxy-3-(2-phenylethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate) (PubChem CID 162044348) has the molecular formula C133H161BBrIN10O17 and a molecular weight of 2389.42 g/mol. Its IUPAC name is benzylboronic acid;methyl (E)-2-[(2S,3S,12bS)-3-(bromomethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-(2-iodoethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;bis(methyl (E)-2-[(2S,12bS)-8-methoxy-3-(2-phenylethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate).

Molecular Properties

• Compound Name: benzylboronic acid;methyl (E)-2-[(2S,3S,12bS)-3-(bromomethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-(2-iodoethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;bis(methyl (E)-2-[(2S,12bS)-8-methoxy-3-(2-phenylethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate)
• PubChem CID: 162044348
• Molecular Formula: C133H161BBrIN10O17
• Molecular Weight: 2389.42 g/mol
• Exact Mass: 2387.04
• IUPAC Name: benzylboronic acid;methyl (E)-2-[(2S,3S,12bS)-3-(bromomethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-(2-iodoethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;bis(methyl (E)-2-[(2S,12bS)-8-methoxy-3-(2-phenylethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate)
• SMILES: C/C=C(/C(=O)OC)[C@H]1C[C@H]2c3[nH]c4cccc(OC)c4c3CCN2CC1CCc1ccccc1.C/C=C(/C(=O)OC)[C@H]1C[C@H]2c3[nH]c4cccc(OC)c4c3CCN2CC1CCc1ccccc1.C/C=C(/C(=O)OC)[C@H]1C[C@H]2c3[nH]c4cccc(OC)c4c3CCN2C[C@H]1CBr.C/C=C(/C(=O)OC)[C@H]1C[C@H]2c3[nH]c4cccc(OC)c4c3CCN2C[C@H]1CCI.C=C[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\C)C(=O)OC.OB(O)Cc1ccccc1
• InChI: InChI=1S/2C29H34N2O3.C23H29IN2O3.C23H28N2O3.C22H27BrN2O3.C7H9BO2/c2*1-4-21(29(32)34-3)23-17-25-28-22(27-24(30-28)11-8-12-26(27)33-2)15-16-31(25)18-20(23)14-13-19-9-6-5-7-10-19;1-4-15(23(27)29-3)17-12-19-22-16(9-11-26(19)13-14(17)8-10-24)21-18(25-22)6-5-7-20(21)28-2;1-5-14-13-25-11-10-16-21-18(8-7-9-20(21)27-3)24-22(16)19(25)12-17(14)15(6-2)23(26)28-4;1-4-14(22(26)28-3)16-10-18-21-15(8-9-25(18)12-13(16)11-23)20-17(24-21)6-5-7-19(20)27-2;9-8(10)6-7-4-2-1-3-5-7/h2*4-12,20,23,25,30H,13-18H2,1-3H3;4-7,14,17,19,25H,8-13H2,1-3H3;5-9,14,17,19,24H,1,10-13H2,2-4H3;4-7,13,16,18,24H,8-12H2,1-3H3;1-5,9-10H,6H2/b2*21-4+;15-4+;15-6+;14-4+;/t2*20?,23-,25-;2*14-,17+,19+;13-,16+,18+;/m00111./s1
• InChIKey: YXRROLIXXMLSGO-GLAOPNHCSA-N
• XLogP: 24.07
• TPSA: 313.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2389.42
LogP ≤ 5	24.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzylboronic acid;methyl (E)-2-[(2S,3S,12bS)-3-(bromomethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-(2-iodoethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;bis(methyl (E)-2-[(2S,12bS)-8-methoxy-3-(2-phenylethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate)?

The IUPAC name of benzylboronic acid;methyl (E)-2-[(2S,3S,12bS)-3-(bromomethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-(2-iodoethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;bis(methyl (E)-2-[(2S,12bS)-8-methoxy-3-(2-phenylethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate) (CID 162044348) is benzylboronic acid;methyl (E)-2-[(2S,3S,12bS)-3-(bromomethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-(2-iodoethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;bis(methyl (E)-2-[(2S,12bS)-8-methoxy-3-(2-phenylethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate).

What is the SMILES notation for benzylboronic acid;methyl (E)-2-[(2S,3S,12bS)-3-(bromomethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-(2-iodoethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;bis(methyl (E)-2-[(2S,12bS)-8-methoxy-3-(2-phenylethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate)?

The canonical SMILES for benzylboronic acid;methyl (E)-2-[(2S,3S,12bS)-3-(bromomethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-(2-iodoethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;bis(methyl (E)-2-[(2S,12bS)-8-methoxy-3-(2-phenylethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate) is C/C=C(/C(=O)OC)[C@H]1C[C@H]2c3[nH]c4cccc(OC)c4c3CCN2CC1CCc1ccccc1.C/C=C(/C(=O)OC)[C@H]1C[C@H]2c3[nH]c4cccc(OC)c4c3CCN2CC1CCc1ccccc1.C/C=C(/C(=O)OC)[C@H]1C[C@H]2c3[nH]c4cccc(OC)c4c3CCN2C[C@H]1CBr.C/C=C(/C(=O)OC)[C@H]1C[C@H]2c3[nH]c4cccc(OC)c4c3CCN2C[C@H]1CCI.C=C[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\C)C(=O)OC.OB(O)Cc1ccccc1.

What is the InChIKey of benzylboronic acid;methyl (E)-2-[(2S,3S,12bS)-3-(bromomethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-(2-iodoethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;bis(methyl (E)-2-[(2S,12bS)-8-methoxy-3-(2-phenylethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate)?

The InChIKey is YXRROLIXXMLSGO-GLAOPNHCSA-N. The full InChI is InChI=1S/2C29H34N2O3.C23H29IN2O3.C23H28N2O3.C22H27BrN2O3.C7H9BO2/c2*1-4-21(29(32)34-3)23-17-25-28-22(27-24(30-28)11-8-12-26(27)33-2)15-16-31(25)18-20(23)14-13-19-9-6-5-7-10-19;1-4-15(23(27)29-3)17-12-19-22-16(9-11-26(19)13-14(17)8-10-24)21-18(25-22)6-5-7-20(21)28-2;1-5-14-13-25-11-10-16-21-18(8-7-9-20(21)27-3)24-22(16)19(25)12-17(14)15(6-2)23(26)28-4;1-4-14(22(26)28-3)16-10-18-21-15(8-9-25(18)12-13(16)11-23)20-17(24-21)6-5-7-19(20)27-2;9-8(10)6-7-4-2-1-3-5-7/h2*4-12,20,23,25,30H,13-18H2,1-3H3;4-7,14,17,19,25H,8-13H2,1-3H3;5-9,14,17,19,24H,1,10-13H2,2-4H3;4-7,13,16,18,24H,8-12H2,1-3H3;1-5,9-10H,6H2/b2*21-4+;15-4+;15-6+;14-4+;/t2*20?,23-,25-;2*14-,17+,19+;13-,16+,18+;/m00111./s1.

What are the key properties of benzylboronic acid;methyl (E)-2-[(2S,3S,12bS)-3-(bromomethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-(2-iodoethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;bis(methyl (E)-2-[(2S,12bS)-8-methoxy-3-(2-phenylethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate)?

benzylboronic acid;methyl (E)-2-[(2S,3S,12bS)-3-(bromomethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-(2-iodoethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;bis(methyl (E)-2-[(2S,12bS)-8-methoxy-3-(2-phenylethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate) has a molecular weight of 2389.42 g/mol, XLogP of 24.07, 27 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for benzylboronic acid;methyl (E)-2-[(2S,3S,12bS)-3-(bromomethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;methyl (E)-2-[(2S,3S,12bS)-3-(2-iodoethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate;bis(methyl (E)-2-[(2S,12bS)-8-methoxy-3-(2-phenylethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-2-enoate) is sourced from PubChem (CID 162044348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).