3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-5-(2-pyrrolidin-1-ylethoxy)-1H-pyrrolo[2,3-b]pyridine;3-[[6-[2-(4-methylphenyl)propyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tris(1-(4-methylphenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone)

C117H112N16O4 — CID 157223279

About 3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-5-(2-pyrrolidin-1-ylethoxy)-1H-pyrrolo[2,3-b]pyridine;3-[[6-[2-(4-methylphenyl)propyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tris(1-(4-methylphenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone)

3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-5-(2-pyrrolidin-1-ylethoxy)-1H-pyrrolo[2,3-b]pyridine;3-[[6-[2-(4-methylphenyl)propyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tris(1-(4-methylphenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone) (PubChem CID 157223279) has the molecular formula C117H112N16O4 and a molecular weight of 1806.29 g/mol. Its IUPAC name is 3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-5-(2-pyrrolidin-1-ylethoxy)-1H-pyrrolo[2,3-b]pyridine;3-[[6-[2-(4-methylphenyl)propyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tris(1-(4-methylphenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone).

Molecular Properties

• Compound Name: 3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-5-(2-pyrrolidin-1-ylethoxy)-1H-pyrrolo[2,3-b]pyridine;3-[[6-[2-(4-methylphenyl)propyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tris(1-(4-methylphenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone)
• PubChem CID: 157223279
• Molecular Formula: C117H112N16O4
• Molecular Weight: 1806.29 g/mol
• Exact Mass: 1804.91
• IUPAC Name: 3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-5-(2-pyrrolidin-1-ylethoxy)-1H-pyrrolo[2,3-b]pyridine;3-[[6-[2-(4-methylphenyl)propyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tris(1-(4-methylphenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone)
• SMILES: Cc1ccc(C(=O)Cc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1.Cc1ccc(C(=O)Cc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1.Cc1ccc(C(=O)Cc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1.Cc1ccc(C(C)Cc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1.Cc1ccc(CCc2ccc(Cc3c[nH]c4ncc(OCCN5CCCC5)cc34)cn2)cc1
• InChI: InChI=1S/C28H32N4O.C23H23N3.3C22H19N3O/c1-21-4-6-22(7-5-21)8-10-25-11-9-23(18-29-25)16-24-19-30-28-27(24)17-26(20-31-28)33-15-14-32-12-2-3-13-32;1-16-5-8-19(9-6-16)17(2)12-21-10-7-18(14-25-21)13-20-15-26-23-22(20)4-3-11-24-23;3*1-15-4-7-17(8-5-15)21(26)12-19-9-6-16(13-24-19)11-18-14-25-22-20(18)3-2-10-23-22/h4-7,9,11,17-20H,2-3,8,10,12-16H2,1H3,(H,30,31);3-11,14-15,17H,12-13H2,1-2H3,(H,24,26);3*2-10,13-14H,11-12H2,1H3,(H,23,25)
• InChIKey: ATGAUXCBVJTLOY-UHFFFAOYSA-N
• XLogP: 23.17
• TPSA: 271.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1806.29
LogP ≤ 5	23.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-5-(2-pyrrolidin-1-ylethoxy)-1H-pyrrolo[2,3-b]pyridine;3-[[6-[2-(4-methylphenyl)propyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tris(1-(4-methylphenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone)?

The IUPAC name of 3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-5-(2-pyrrolidin-1-ylethoxy)-1H-pyrrolo[2,3-b]pyridine;3-[[6-[2-(4-methylphenyl)propyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tris(1-(4-methylphenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone) (CID 157223279) is 3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-5-(2-pyrrolidin-1-ylethoxy)-1H-pyrrolo[2,3-b]pyridine;3-[[6-[2-(4-methylphenyl)propyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tris(1-(4-methylphenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone).

What is the SMILES notation for 3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-5-(2-pyrrolidin-1-ylethoxy)-1H-pyrrolo[2,3-b]pyridine;3-[[6-[2-(4-methylphenyl)propyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tris(1-(4-methylphenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone)?

The canonical SMILES for 3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-5-(2-pyrrolidin-1-ylethoxy)-1H-pyrrolo[2,3-b]pyridine;3-[[6-[2-(4-methylphenyl)propyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tris(1-(4-methylphenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone) is Cc1ccc(C(=O)Cc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1.Cc1ccc(C(=O)Cc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1.Cc1ccc(C(=O)Cc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1.Cc1ccc(C(C)Cc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1.Cc1ccc(CCc2ccc(Cc3c[nH]c4ncc(OCCN5CCCC5)cc34)cn2)cc1.

What is the InChIKey of 3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-5-(2-pyrrolidin-1-ylethoxy)-1H-pyrrolo[2,3-b]pyridine;3-[[6-[2-(4-methylphenyl)propyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tris(1-(4-methylphenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone)?

The InChIKey is ATGAUXCBVJTLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O.C23H23N3.3C22H19N3O/c1-21-4-6-22(7-5-21)8-10-25-11-9-23(18-29-25)16-24-19-30-28-27(24)17-26(20-31-28)33-15-14-32-12-2-3-13-32;1-16-5-8-19(9-6-16)17(2)12-21-10-7-18(14-25-21)13-20-15-26-23-22(20)4-3-11-24-23;3*1-15-4-7-17(8-5-15)21(26)12-19-9-6-16(13-24-19)11-18-14-25-22-20(18)3-2-10-23-22/h4-7,9,11,17-20H,2-3,8,10,12-16H2,1H3,(H,30,31);3-11,14-15,17H,12-13H2,1-2H3,(H,24,26);3*2-10,13-14H,11-12H2,1H3,(H,23,25).

What are the key properties of 3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-5-(2-pyrrolidin-1-ylethoxy)-1H-pyrrolo[2,3-b]pyridine;3-[[6-[2-(4-methylphenyl)propyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tris(1-(4-methylphenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone)?

3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-5-(2-pyrrolidin-1-ylethoxy)-1H-pyrrolo[2,3-b]pyridine;3-[[6-[2-(4-methylphenyl)propyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tris(1-(4-methylphenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone) has a molecular weight of 1806.29 g/mol, XLogP of 23.17, 29 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-5-(2-pyrrolidin-1-ylethoxy)-1H-pyrrolo[2,3-b]pyridine;3-[[6-[2-(4-methylphenyl)propyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tris(1-(4-methylphenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone) is sourced from PubChem (CID 157223279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).