1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1,1,1-trifluoro-4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one

C75H83Cl2F3N10O9 — CID 167561494

About 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1,1,1-trifluoro-4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one

1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1,1,1-trifluoro-4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one (PubChem CID 167561494) has the molecular formula C75H83Cl2F3N10O9 and a molecular weight of 1396.45 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1,1,1-trifluoro-4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one.

Molecular Properties

• Compound Name: 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1,1,1-trifluoro-4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one
• PubChem CID: 167561494
• Molecular Formula: C75H83Cl2F3N10O9
• Molecular Weight: 1396.45 g/mol
• Exact Mass: 1394.57
• IUPAC Name: 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1,1,1-trifluoro-4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one
• SMILES: COCCOc1cnc2c(C(=O)CN3CCC(CO)CC3)c(C)n(-c3ccc(Cl)cc3)c2c1.COCCOc1cnc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(Cl)cc3)c2c1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC(=O)C(F)(F)F)cc32)cc1
• InChI: InChI=1S/C26H25F3N4O2.C25H30ClN3O4.C24H28ClN3O3/c1-17-24(22(34)16-32-12-4-3-5-13-32)25-21(33(17)20-9-7-19(30-2)8-10-20)14-18(15-31-25)6-11-23(35)26(27,28)29;1-17-24(23(31)15-28-9-7-18(16-30)8-10-28)25-22(13-21(14-27-25)33-12-11-32-2)29(17)20-5-3-19(26)4-6-20;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/h7-10,14-15H,3-6,11-13,16H2,1H3;3-6,13-14,18,30H,7-12,15-16H2,1-2H3;6-9,14-15H,3-5,10-13,16H2,1-2H3
• InChIKey: DSGDDVFZDAQZNA-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 192.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1396.45
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1,1,1-trifluoro-4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one?

The IUPAC name of 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1,1,1-trifluoro-4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one (CID 167561494) is 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1,1,1-trifluoro-4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one.

What is the SMILES notation for 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1,1,1-trifluoro-4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one?

The canonical SMILES for 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1,1,1-trifluoro-4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one is COCCOc1cnc2c(C(=O)CN3CCC(CO)CC3)c(C)n(-c3ccc(Cl)cc3)c2c1.COCCOc1cnc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(Cl)cc3)c2c1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC(=O)C(F)(F)F)cc32)cc1.

What is the InChIKey of 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1,1,1-trifluoro-4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one?

The InChIKey is DSGDDVFZDAQZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O2.C25H30ClN3O4.C24H28ClN3O3/c1-17-24(22(34)16-32-12-4-3-5-13-32)25-21(33(17)20-9-7-19(30-2)8-10-20)14-18(15-31-25)6-11-23(35)26(27,28)29;1-17-24(23(31)15-28-9-7-18(16-30)8-10-28)25-22(13-21(14-27-25)33-12-11-32-2)29(17)20-5-3-19(26)4-6-20;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/h7-10,14-15H,3-6,11-13,16H2,1H3;3-6,13-14,18,30H,7-12,15-16H2,1-2H3;6-9,14-15H,3-5,10-13,16H2,1-2H3.

What are the key properties of 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1,1,1-trifluoro-4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one?

1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1,1,1-trifluoro-4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one has a molecular weight of 1396.45 g/mol, XLogP of 14.20, 24 rotatable bonds, 1 hydrogen bond donors, and 18 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-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1,1,1-trifluoro-4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one is sourced from PubChem (CID 167561494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).