2-(2,2-dimethylpiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate

C100H107N17O9S — CID 159622651

About 2-(2,2-dimethylpiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate

2-(2,2-dimethylpiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate (PubChem CID 159622651) has the molecular formula C100H107N17O9S and a molecular weight of 1723.13 g/mol. Its IUPAC name is 2-(2,2-dimethylpiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: 2-(2,2-dimethylpiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate
• PubChem CID: 159622651
• Molecular Formula: C100H107N17O9S
• Molecular Weight: 1723.13 g/mol
• Exact Mass: 1721.82
• IUPAC Name: 2-(2,2-dimethylpiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(OCCOC)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3(C)C)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C#CCOC(=O)N(C)C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCSCC3)c3ncc(C)cc32)cc1
• InChI: InChI=1S/C28H29N5O3.C25H28N4O4.C25H28N4O.C22H22N4OS/c1-20-26(25(34)19-32-14-6-5-7-15-32)27-24(33(20)23-12-10-22(29-2)11-13-23)17-21(18-30-27)9-8-16-36-28(35)31(3)4;1-17-24(23(31)16-28-10-8-20(30)9-11-28)25-22(14-21(15-27-25)33-13-12-32-3)29(17)19-6-4-18(26-2)5-7-19;1-17-14-21-24(27-15-17)23(22(30)16-28-13-7-6-12-25(28,3)4)18(2)29(21)20-10-8-19(26-5)9-11-20;1-15-12-19-22(24-13-15)21(20(27)14-25-8-10-28-11-9-25)16(2)26(19)18-6-4-17(23-3)5-7-18/h10-13,17-18H,5-7,14-16,19H2,1,3-4H3;4-7,14-15,20,30H,8-13,16H2,1,3H3;8-11,14-15H,6-7,12-13,16H2,1-4H3;4-7,12-13H,8-11,14H2,1-2H3
• InChIKey: MOBWGJOVPXNXMR-UHFFFAOYSA-N
• XLogP: 18.22
• TPSA: 238.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1723.13
LogP ≤ 5	18.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate?

The IUPAC name of 2-(2,2-dimethylpiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate (CID 159622651) is 2-(2,2-dimethylpiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate.

What is the SMILES notation for 2-(2,2-dimethylpiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate?

The canonical SMILES for 2-(2,2-dimethylpiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(OCCOC)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3(C)C)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C#CCOC(=O)N(C)C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCSCC3)c3ncc(C)cc32)cc1.

What is the InChIKey of 2-(2,2-dimethylpiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate?

The InChIKey is MOBWGJOVPXNXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3.C25H28N4O4.C25H28N4O.C22H22N4OS/c1-20-26(25(34)19-32-14-6-5-7-15-32)27-24(33(20)23-12-10-22(29-2)11-13-23)17-21(18-30-27)9-8-16-36-28(35)31(3)4;1-17-24(23(31)16-28-10-8-20(30)9-11-28)25-22(14-21(15-27-25)33-13-12-32-3)29(17)19-6-4-18(26-2)5-7-19;1-17-14-21-24(27-15-17)23(22(30)16-28-13-7-6-12-25(28,3)4)18(2)29(21)20-10-8-19(26-5)9-11-20;1-15-12-19-22(24-13-15)21(20(27)14-25-8-10-28-11-9-25)16(2)26(19)18-6-4-17(23-3)5-7-18/h10-13,17-18H,5-7,14-16,19H2,1,3-4H3;4-7,14-15,20,30H,8-13,16H2,1,3H3;8-11,14-15H,6-7,12-13,16H2,1-4H3;4-7,12-13H,8-11,14H2,1-2H3.

What are the key properties of 2-(2,2-dimethylpiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate?

2-(2,2-dimethylpiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate has a molecular weight of 1723.13 g/mol, XLogP of 18.22, 21 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-dimethylpiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate is sourced from PubChem (CID 159622651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).