1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;ethyl 3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone

C99H110ClFN14O9 — CID 167625605

About 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;ethyl 3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone

1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;ethyl 3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone (PubChem CID 167625605) has the molecular formula C99H110ClFN14O9 and a molecular weight of 1694.51 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-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;ethyl 3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;ethyl 3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone
• PubChem CID: 167625605
• Molecular Formula: C99H110ClFN14O9
• Molecular Weight: 1694.51 g/mol
• Exact Mass: 1692.83
• IUPAC Name: 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;ethyl 3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone
• SMILES: Cc1c(C(=O)CN2CCC(O)CC2)c2ccccc2n1-c1ccc(F)cc1.Cc1c(C(=O)CN2CCC(O)CC2)c2ncccc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C(C)CC(=O)NCC)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C(C)CC(=O)OCC)cc32)cc1
• InChI: InChI=1S/C28H33N5O2.C28H32N4O3.C22H23FN2O2.C21H22ClN3O2/c1-5-30-26(35)15-19(2)21-16-24-28(31-17-21)27(25(34)18-32-13-7-6-8-14-32)20(3)33(24)23-11-9-22(29-4)10-12-23;1-5-35-26(34)15-19(2)21-16-24-28(30-17-21)27(25(33)18-31-13-7-6-8-14-31)20(3)32(24)23-11-9-22(29-4)10-12-23;1-15-22(21(27)14-24-12-10-18(26)11-13-24)19-4-2-3-5-20(19)25(15)17-8-6-16(23)7-9-17;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/h9-12,16-17,19H,5-8,13-15,18H2,1-3H3,(H,30,35);9-12,16-17,19H,5-8,13-15,18H2,1-3H3;2-9,18,26H,10-14H2,1H3;2-7,10,17,26H,8-9,11-13H2,1H3
• InChIKey: NBDDENFUTFFRIJ-UHFFFAOYSA-N
• XLogP: 18.14
• TPSA: 244.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1694.51
LogP ≤ 5	18.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

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-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;ethyl 3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?

The IUPAC name of 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;ethyl 3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone (CID 167625605) is 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;ethyl 3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone.

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-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;ethyl 3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?

The canonical SMILES for 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;ethyl 3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone is Cc1c(C(=O)CN2CCC(O)CC2)c2ccccc2n1-c1ccc(F)cc1.Cc1c(C(=O)CN2CCC(O)CC2)c2ncccc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C(C)CC(=O)NCC)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C(C)CC(=O)OCC)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-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;ethyl 3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?

The InChIKey is NBDDENFUTFFRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2.C28H32N4O3.C22H23FN2O2.C21H22ClN3O2/c1-5-30-26(35)15-19(2)21-16-24-28(31-17-21)27(25(34)18-32-13-7-6-8-14-32)20(3)33(24)23-11-9-22(29-4)10-12-23;1-5-35-26(34)15-19(2)21-16-24-28(30-17-21)27(25(33)18-31-13-7-6-8-14-31)20(3)32(24)23-11-9-22(29-4)10-12-23;1-15-22(21(27)14-24-12-10-18(26)11-13-24)19-4-2-3-5-20(19)25(15)17-8-6-16(23)7-9-17;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/h9-12,16-17,19H,5-8,13-15,18H2,1-3H3,(H,30,35);9-12,16-17,19H,5-8,13-15,18H2,1-3H3;2-9,18,26H,10-14H2,1H3;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-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;ethyl 3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?

1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;ethyl 3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone has a molecular weight of 1694.51 g/mol, XLogP of 18.14, 24 rotatable bonds, 3 hydrogen bond donors, and 20 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-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;ethyl 3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone is sourced from PubChem (CID 167625605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).