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;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

C63H52N10O6 — CID 157141852

About 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;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

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;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 (PubChem CID 157141852) has the molecular formula C63H52N10O6 and a molecular weight of 1045.17 g/mol. Its IUPAC name is 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;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.

Molecular Properties

• Compound Name: 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;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
• PubChem CID: 157141852
• Molecular Formula: C63H52N10O6
• Molecular Weight: 1045.17 g/mol
• Exact Mass: 1044.41
• IUPAC Name: 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;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
• SMILES: COC(=O)c1ccc(-c2cn(C(C)(c3ccccn3)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(C(C)(c3ccccn3)c3ccccn3)c2c1
• InChI: InChI=1S/C32H27N5O3.C31H25N5O3/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/h5-19H,1-4H3;4-18H,1-3H3,(H,37,38)
• InChIKey: AKGWIDAASRXVQF-UHFFFAOYSA-N
• XLogP: 12.64
• TPSA: 202.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.17
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 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;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?

The IUPAC name of 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;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 (CID 157141852) is 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;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.

What is the SMILES notation for 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;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?

The canonical SMILES for 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;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 is COC(=O)c1ccc(-c2cn(C(C)(c3ccccn3)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(C(C)(c3ccccn3)c3ccccn3)c2c1.

What is the InChIKey of 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;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?

The InChIKey is AKGWIDAASRXVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O3.C31H25N5O3/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/h5-19H,1-4H3;4-18H,1-3H3,(H,37,38).

What are the key properties of 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;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?

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;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 has a molecular weight of 1045.17 g/mol, XLogP of 12.64, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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;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 is sourced from PubChem (CID 157141852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).