1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone

C98H107ClN16O7 — CID 160911247

About 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone

1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone (PubChem CID 160911247) has the molecular formula C98H107ClN16O7 and a molecular weight of 1656.49 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone
• PubChem CID: 160911247
• Molecular Formula: C98H107ClN16O7
• Molecular Weight: 1656.49 g/mol
• Exact Mass: 1654.82
• IUPAC Name: 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone
• SMILES: Cc1c(C(=O)CN2CCC(O)CC2)c2ncccc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3nc(C)c(CCC(C)=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3nc(C)ccc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)N(C)CC)cc32)cc1
• InChI: InChI=1S/C27H31N5O2.C27H30N4O2.C23H24N4O.C21H22ClN3O2/c1-5-30(4)25(34)16-20-15-23-27(29-17-20)26(24(33)18-31-13-7-6-8-14-31)19(2)32(23)22-11-9-21(28-3)10-12-22;1-18(32)8-9-21-16-24-27(29-19(21)2)26(25(33)17-30-14-6-5-7-15-30)20(3)31(24)23-12-10-22(28-4)11-13-23;1-16-7-12-20-23(25-16)22(21(28)15-26-13-5-4-6-14-26)17(2)27(20)19-10-8-18(24-3)9-11-19;1-14-20(19(27)13-24-11-8-17(26)9-12-24)21-18(3-2-10-23-21)25(14)16-6-4-15(22)5-7-16/h9-12,15,17H,5-8,13-14,16,18H2,1-2,4H3;10-13,16H,5-9,14-15,17H2,1-3H3;7-12H,4-6,13-15H2,1-2H3;2-7,10,17,26H,8-9,11-13H2,1H3
• InChIKey: SQUSWCGIPQXNTJ-UHFFFAOYSA-N
• XLogP: 18.45
• TPSA: 223.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1656.49
LogP ≤ 5	18.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The IUPAC name of 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone (CID 160911247) is 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone.

What is the SMILES notation for 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The canonical SMILES for 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone is Cc1c(C(=O)CN2CCC(O)CC2)c2ncccc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3nc(C)c(CCC(C)=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3nc(C)ccc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)N(C)CC)cc32)cc1.

What is the InChIKey of 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The InChIKey is SQUSWCGIPQXNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2.C27H30N4O2.C23H24N4O.C21H22ClN3O2/c1-5-30(4)25(34)16-20-15-23-27(29-17-20)26(24(33)18-31-13-7-6-8-14-31)19(2)32(23)22-11-9-21(28-3)10-12-22;1-18(32)8-9-21-16-24-27(29-19(21)2)26(25(33)17-30-14-6-5-7-15-30)20(3)31(24)23-12-10-22(28-4)11-13-23;1-16-7-12-20-23(25-16)22(21(28)15-26-13-5-4-6-14-26)17(2)27(20)19-10-8-18(24-3)9-11-19;1-14-20(19(27)13-24-11-8-17(26)9-12-24)21-18(3-2-10-23-21)25(14)16-6-4-15(22)5-7-16/h9-12,15,17H,5-8,13-14,16,18H2,1-2,4H3;10-13,16H,5-9,14-15,17H2,1-3H3;7-12H,4-6,13-15H2,1-2H3;2-7,10,17,26H,8-9,11-13H2,1H3.

What are the key properties of 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone has a molecular weight of 1656.49 g/mol, XLogP of 18.45, 22 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 160911247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).