1-[1-(4-chlorophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-2-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone

C118H125ClN22O5 — CID 163759718

About 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-2-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone

1-[1-(4-chlorophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-2-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone (PubChem CID 163759718) has the molecular formula C118H125ClN22O5 and a molecular weight of 1966.90 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-2-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-2-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone
• PubChem CID: 163759718
• Molecular Formula: C118H125ClN22O5
• Molecular Weight: 1966.90 g/mol
• Exact Mass: 1964.99
• IUPAC Name: 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-2-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone
• SMILES: Cc1ccc2c(n1)c(C(=O)CN1CCCCC1)c(C)n2-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3nc(-n4nccn4)ccc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3nc(C)c(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3[C@H](C)CCC[C@H]3C)c3ncc(C)cc32)cc1
• InChI: InChI=1S/C25H28N4O.C24H23N7O.C24H26N4O.C23H24N4O.C22H24ClN3O/c1-16-13-22-25(27-14-16)24(23(30)15-28-17(2)7-6-8-18(28)3)19(4)29(22)21-11-9-20(26-5)10-12-21;1-17-23(21(32)16-29-14-4-3-5-15-29)24-20(10-11-22(28-24)31-26-12-13-27-31)30(17)19-8-6-18(25-2)7-9-19;1-16-14-21-24(26-17(16)2)23(22(29)15-27-12-6-5-7-13-27)18(3)28(21)20-10-8-19(25-4)9-11-20;1-16-13-20-23(25-14-16)22(21(28)15-26-11-5-4-6-12-26)17(2)27(20)19-9-7-18(24-3)8-10-19;1-15-6-11-19-22(24-15)21(20(27)14-25-12-4-3-5-13-25)16(2)26(19)18-9-7-17(23)8-10-18/h9-14,17-18H,6-8,15H2,1-4H3;6-13H,3-5,14-16H2,1H3;8-11,14H,5-7,12-13,15H2,1-3H3;7-10,13-14H,4-6,11-12,15H2,1-2H3;6-11H,3-5,12-14H2,1-2H3/t17-,18-;;;;/m1..../s1
• InChIKey: LXDRGDWODLKGFS-VKBKZCJQSA-N
• XLogP: 24.77
• TPSA: 238.80 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1966.90
LogP ≤ 5	24.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-2-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The IUPAC name of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-2-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone (CID 163759718) is 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-2-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone.

What is the SMILES notation for 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-2-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The canonical SMILES for 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-2-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone is Cc1ccc2c(n1)c(C(=O)CN1CCCCC1)c(C)n2-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3nc(-n4nccn4)ccc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3nc(C)c(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3[C@H](C)CCC[C@H]3C)c3ncc(C)cc32)cc1.

What is the InChIKey of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-2-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The InChIKey is LXDRGDWODLKGFS-VKBKZCJQSA-N. The full InChI is InChI=1S/C25H28N4O.C24H23N7O.C24H26N4O.C23H24N4O.C22H24ClN3O/c1-16-13-22-25(27-14-16)24(23(30)15-28-17(2)7-6-8-18(28)3)19(4)29(22)21-11-9-20(26-5)10-12-21;1-17-23(21(32)16-29-14-4-3-5-15-29)24-20(10-11-22(28-24)31-26-12-13-27-31)30(17)19-8-6-18(25-2)7-9-19;1-16-14-21-24(26-17(16)2)23(22(29)15-27-12-6-5-7-13-27)18(3)28(21)20-10-8-19(25-4)9-11-20;1-16-13-20-23(25-14-16)22(21(28)15-26-11-5-4-6-12-26)17(2)27(20)19-9-7-18(24-3)8-10-19;1-15-6-11-19-22(24-15)21(20(27)14-25-12-4-3-5-13-25)16(2)26(19)18-9-7-17(23)8-10-18/h9-14,17-18H,6-8,15H2,1-4H3;6-13H,3-5,14-16H2,1H3;8-11,14H,5-7,12-13,15H2,1-3H3;7-10,13-14H,4-6,11-12,15H2,1-2H3;6-11H,3-5,12-14H2,1-2H3/t17-,18-;;;;/m1..../s1.

What are the key properties of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-2-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

1-[1-(4-chlorophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-2-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone has a molecular weight of 1966.90 g/mol, XLogP of 24.77, 21 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-2-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 163759718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).