1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-chlorophenyl)-2-methyl-6-(2-methylsulfonylethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone

C98H111Cl2N15O10S — CID 160992771

About 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-chlorophenyl)-2-methyl-6-(2-methylsulfonylethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone

1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-chlorophenyl)-2-methyl-6-(2-methylsulfonylethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone (PubChem CID 160992771) has the molecular formula C98H111Cl2N15O10S and a molecular weight of 1762.03 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-chlorophenyl)-2-methyl-6-(2-methylsulfonylethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-chlorophenyl)-2-methyl-6-(2-methylsulfonylethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone
• PubChem CID: 160992771
• Molecular Formula: C98H111Cl2N15O10S
• Molecular Weight: 1762.03 g/mol
• Exact Mass: 1759.77
• IUPAC Name: 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-chlorophenyl)-2-methyl-6-(2-methylsulfonylethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone
• SMILES: COCCOc1cnc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(Cl)cc3)c2c1.Cc1c(C(=O)CN2CCC(O)CC2)c2ncc(CCS(C)(=O)=O)cc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CN4CCCC4)cc32)cc1
• InChI: InChI=1S/C27H31N5O.C24H28ClN3O4S.C24H28ClN3O3.C23H24N4O2/c1-20-26(25(33)19-31-12-4-3-5-13-31)27-24(32(20)23-10-8-22(28-2)9-11-23)16-21(17-29-27)18-30-14-6-7-15-30;1-16-23(22(30)15-27-10-7-20(29)8-11-27)24-21(28(16)19-5-3-18(25)4-6-19)13-17(14-26-24)9-12-33(2,31)32;1-17-23(22(29)16-27-10-4-3-5-11-27)24-21(14-20(15-26-24)31-13-12-30-2)28(17)19-8-6-18(25)7-9-19;1-15-12-20-23(25-13-15)22(21(29)14-26-10-8-19(28)9-11-26)16(2)27(20)18-6-4-17(24-3)5-7-18/h8-11,16-17H,3-7,12-15,18-19H2,1H3;3-6,13-14,20,29H,7-12,15H2,1-2H3;6-9,14-15H,3-5,10-13,16H2,1-2H3;4-7,12-13,19,28H,8-11,14H2,1-2H3
• InChIKey: TUVYMQCXYSDQCR-UHFFFAOYSA-N
• XLogP: 16.88
• TPSA: 257.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1762.03
LogP ≤ 5	16.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-chlorophenyl)-2-methyl-6-(2-methylsulfonylethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The IUPAC name of 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-chlorophenyl)-2-methyl-6-(2-methylsulfonylethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone (CID 160992771) is 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-chlorophenyl)-2-methyl-6-(2-methylsulfonylethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone.

What is the SMILES notation for 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-chlorophenyl)-2-methyl-6-(2-methylsulfonylethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The canonical SMILES for 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-chlorophenyl)-2-methyl-6-(2-methylsulfonylethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone is COCCOc1cnc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(Cl)cc3)c2c1.Cc1c(C(=O)CN2CCC(O)CC2)c2ncc(CCS(C)(=O)=O)cc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CN4CCCC4)cc32)cc1.

What is the InChIKey of 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-chlorophenyl)-2-methyl-6-(2-methylsulfonylethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The InChIKey is TUVYMQCXYSDQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O.C24H28ClN3O4S.C24H28ClN3O3.C23H24N4O2/c1-20-26(25(33)19-31-12-4-3-5-13-31)27-24(32(20)23-10-8-22(28-2)9-11-23)16-21(17-29-27)18-30-14-6-7-15-30;1-16-23(22(30)15-27-10-7-20(29)8-11-27)24-21(28(16)19-5-3-18(25)4-6-19)13-17(14-26-24)9-12-33(2,31)32;1-17-23(22(29)16-27-10-4-3-5-11-27)24-21(14-20(15-26-24)31-13-12-30-2)28(17)19-8-6-18(25)7-9-19;1-15-12-20-23(25-13-15)22(21(29)14-26-10-8-19(28)9-11-26)16(2)27(20)18-6-4-17(24-3)5-7-18/h8-11,16-17H,3-7,12-15,18-19H2,1H3;3-6,13-14,20,29H,7-12,15H2,1-2H3;6-9,14-15H,3-5,10-13,16H2,1-2H3;4-7,12-13,19,28H,8-11,14H2,1-2H3.

What are the key properties of 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-chlorophenyl)-2-methyl-6-(2-methylsulfonylethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-chlorophenyl)-2-methyl-6-(2-methylsulfonylethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone has a molecular weight of 1762.03 g/mol, XLogP of 16.88, 25 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-chlorophenyl)-2-methyl-6-(2-methylsulfonylethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 160992771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).