(3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid;ethyl (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate

C56H50N10O6 — CID 159866590

About (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid;ethyl (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate

(3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid;ethyl (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate (PubChem CID 159866590) has the molecular formula C56H50N10O6 and a molecular weight of 959.08 g/mol. Its IUPAC name is (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid;ethyl (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate.

Molecular Properties

• Compound Name: (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid;ethyl (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate
• PubChem CID: 159866590
• Molecular Formula: C56H50N10O6
• Molecular Weight: 959.08 g/mol
• Exact Mass: 958.39
• IUPAC Name: (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid;ethyl (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate
• SMILES: CCOC(=O)C[C@H](c1ccccc1)n1c(=O)n(Cc2cn(C)c3cccc(C)c23)c2ccc(C#N)nc21.Cc1cccc2c1c(Cn1c(=O)n([C@H](CC(=O)O)c3ccccc3)c3nc(C#N)ccc31)cn2C
• InChI: InChI=1S/C29H27N5O3.C27H23N5O3/c1-4-37-26(35)15-25(20-10-6-5-7-11-20)34-28-24(14-13-22(16-30)31-28)33(29(34)36)18-21-17-32(3)23-12-8-9-19(2)27(21)23;1-17-7-6-10-21-25(17)19(15-30(21)2)16-31-22-12-11-20(14-28)29-26(22)32(27(31)35)23(13-24(33)34)18-8-4-3-5-9-18/h5-14,17,25H,4,15,18H2,1-3H3;3-12,15,23H,13,16H2,1-2H3,(H,33,34)/t25-;23-/m11/s1
• InChIKey: NRUOISYTTIQWTP-OUAOPRMQSA-N
• XLogP: 8.44
• TPSA: 200.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.08
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid;ethyl (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate?

The IUPAC name of (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid;ethyl (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate (CID 159866590) is (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid;ethyl (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate.

What is the SMILES notation for (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid;ethyl (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate?

The canonical SMILES for (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid;ethyl (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate is CCOC(=O)C[C@H](c1ccccc1)n1c(=O)n(Cc2cn(C)c3cccc(C)c23)c2ccc(C#N)nc21.Cc1cccc2c1c(Cn1c(=O)n([C@H](CC(=O)O)c3ccccc3)c3nc(C#N)ccc31)cn2C.

What is the InChIKey of (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid;ethyl (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate?

The InChIKey is NRUOISYTTIQWTP-OUAOPRMQSA-N. The full InChI is InChI=1S/C29H27N5O3.C27H23N5O3/c1-4-37-26(35)15-25(20-10-6-5-7-11-20)34-28-24(14-13-22(16-30)31-28)33(29(34)36)18-21-17-32(3)23-12-8-9-19(2)27(21)23;1-17-7-6-10-21-25(17)19(15-30(21)2)16-31-22-12-11-20(14-28)29-26(22)32(27(31)35)23(13-24(33)34)18-8-4-3-5-9-18/h5-14,17,25H,4,15,18H2,1-3H3;3-12,15,23H,13,16H2,1-2H3,(H,33,34)/t25-;23-/m11/s1.

What are the key properties of (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid;ethyl (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate?

(3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid;ethyl (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate has a molecular weight of 959.08 g/mol, XLogP of 8.44, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid;ethyl (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate is sourced from PubChem (CID 159866590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).