lithium;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(1,1-dipyridin-2-ylethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(dipyridin-2-ylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate;hydroxide

C118H100BI2LiN20O13 — CID 157122096

About lithium;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(1,1-dipyridin-2-ylethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(dipyridin-2-ylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate;hydroxide

lithium;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(1,1-dipyridin-2-ylethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(dipyridin-2-ylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate;hydroxide (PubChem CID 157122096) has the molecular formula C118H100BI2LiN20O13 and a molecular weight of 2277.79 g/mol. Its IUPAC name is lithium;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(1,1-dipyridin-2-ylethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(dipyridin-2-ylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate;hydroxide.

Molecular Properties

• Compound Name: lithium;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(1,1-dipyridin-2-ylethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(dipyridin-2-ylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate;hydroxide
• PubChem CID: 157122096
• Molecular Formula: C118H100BI2LiN20O13
• Molecular Weight: 2277.79 g/mol
• Exact Mass: 2276.61
• IUPAC Name: lithium;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(1,1-dipyridin-2-ylethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(dipyridin-2-ylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate;hydroxide
• SMILES: COC(=O)c1ccc(-c2cn(C(C)(c3ccccn3)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)cc1.COC(=O)c1ccc(B(O)O)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(C(C)(c3ccccn3)c3ccccn3)c2c1.Cc1noc(C)c1-c1cnc2c(I)cn(C(C)(c3ccccn3)c3ccccn3)c2c1.Cc1noc(C)c1-c1cnc2c(I)cn(C(c3ccccn3)c3ccccn3)c2c1.[Li+].[OH-]
• InChI: InChI=1S/C32H27N5O3.C31H25N5O3.C24H20IN5O.C23H18IN5O.C8H9BO4.Li.H2O/c1-20-29(21(2)40-36-20)24-17-26-30(35-18-24)25(22-11-13-23(14-12-22)31(38)39-4)19-37(26)32(3,27-9-5-7-15-33-27)28-10-6-8-16-34-28;1-19-28(20(2)39-35-19)23-16-25-29(34-17-23)24(21-10-12-22(13-11-21)30(37)38)18-36(25)31(3,26-8-4-6-14-32-26)27-9-5-7-15-33-27;1-15-22(16(2)31-29-15)17-12-19-23(28-13-17)18(25)14-30(19)24(3,20-8-4-6-10-26-20)21-9-5-7-11-27-21;1-14-21(15(2)30-28-14)16-11-20-22(27-12-16)17(24)13-29(20)23(18-7-3-5-9-25-18)19-8-4-6-10-26-19;1-13-8(10)6-2-4-7(5-3-6)9(11)12;;/h5-19H,1-4H3;4-18H,1-3H3,(H,37,38);4-14H,1-3H3;3-13,23H,1-2H3;2-5,11-12H,1H3;;1H2/q;;;;;+1;/p-1
• InChIKey: AIBYISZWKMDJIX-UHFFFAOYSA-M
• XLogP: 19.47
• TPSA: 438.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 22
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2277.79
LogP ≤ 5	19.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(1,1-dipyridin-2-ylethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(dipyridin-2-ylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate;hydroxide?

The IUPAC name of lithium;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(1,1-dipyridin-2-ylethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(dipyridin-2-ylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate;hydroxide (CID 157122096) is lithium;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(1,1-dipyridin-2-ylethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(dipyridin-2-ylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate;hydroxide.

What is the SMILES notation for lithium;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(1,1-dipyridin-2-ylethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(dipyridin-2-ylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate;hydroxide?

The canonical SMILES for lithium;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(1,1-dipyridin-2-ylethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(dipyridin-2-ylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate;hydroxide is COC(=O)c1ccc(-c2cn(C(C)(c3ccccn3)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)cc1.COC(=O)c1ccc(B(O)O)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(C(C)(c3ccccn3)c3ccccn3)c2c1.Cc1noc(C)c1-c1cnc2c(I)cn(C(C)(c3ccccn3)c3ccccn3)c2c1.Cc1noc(C)c1-c1cnc2c(I)cn(C(c3ccccn3)c3ccccn3)c2c1.[Li+].[OH-].

What is the InChIKey of lithium;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(1,1-dipyridin-2-ylethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(dipyridin-2-ylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate;hydroxide?

The InChIKey is AIBYISZWKMDJIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H27N5O3.C31H25N5O3.C24H20IN5O.C23H18IN5O.C8H9BO4.Li.H2O/c1-20-29(21(2)40-36-20)24-17-26-30(35-18-24)25(22-11-13-23(14-12-22)31(38)39-4)19-37(26)32(3,27-9-5-7-15-33-27)28-10-6-8-16-34-28;1-19-28(20(2)39-35-19)23-16-25-29(34-17-23)24(21-10-12-22(13-11-21)30(37)38)18-36(25)31(3,26-8-4-6-14-32-26)27-9-5-7-15-33-27;1-15-22(16(2)31-29-15)17-12-19-23(28-13-17)18(25)14-30(19)24(3,20-8-4-6-10-26-20)21-9-5-7-11-27-21;1-14-21(15(2)30-28-14)16-11-20-22(27-12-16)17(24)13-29(20)23(18-7-3-5-9-25-18)19-8-4-6-10-26-19;1-13-8(10)6-2-4-7(5-3-6)9(11)12;;/h5-19H,1-4H3;4-18H,1-3H3,(H,37,38);4-14H,1-3H3;3-13,23H,1-2H3;2-5,11-12H,1H3;;1H2/q;;;;;+1;/p-1.

What are the key properties of lithium;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(1,1-dipyridin-2-ylethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(dipyridin-2-ylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate;hydroxide?

lithium;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(1,1-dipyridin-2-ylethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(dipyridin-2-ylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate;hydroxide has a molecular weight of 2277.79 g/mol, XLogP of 19.47, 22 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-(1,1-dipyridin-2-ylethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(dipyridin-2-ylmethyl)-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate;hydroxide is sourced from PubChem (CID 157122096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).