1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone;1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(oxiran-2-ylmethyl)acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(2-oxoethyl)acetamide

C100H106BrClN18O10 — CID 167578437

About 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone;1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(oxiran-2-ylmethyl)acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(2-oxoethyl)acetamide

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone;1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(oxiran-2-ylmethyl)acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(2-oxoethyl)acetamide (PubChem CID 167578437) has the molecular formula C100H106BrClN18O10 and a molecular weight of 1835.42 g/mol. Its IUPAC name is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone;1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(oxiran-2-ylmethyl)acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(2-oxoethyl)acetamide.

Molecular Properties

• Compound Name: 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone;1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(oxiran-2-ylmethyl)acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(2-oxoethyl)acetamide
• PubChem CID: 167578437
• Molecular Formula: C100H106BrClN18O10
• Molecular Weight: 1835.42 g/mol
• Exact Mass: 1832.72
• IUPAC Name: 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone;1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(oxiran-2-ylmethyl)acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(2-oxoethyl)acetamide
• SMILES: CCNCCc1cnc2c(C(=O)CN3CCC(O)CC3)c(C)n(-c3ccc(Cl)cc3)c2c1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CC4(COC4)C3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)NCC4CO4)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)NCC=O)cc32)cc1
• InChI: InChI=1S/C27H29N5O3.C26H27N5O3.C25H31ClN4O2.C22H19BrN4O2/c1-18-26(24(33)16-31-10-4-3-5-11-31)27-23(32(18)21-8-6-20(28-2)7-9-21)12-19(14-30-27)13-25(34)29-15-22-17-35-22;1-18-25(23(33)17-30-11-4-3-5-12-30)26-22(31(18)21-8-6-20(27-2)7-9-21)14-19(16-29-26)15-24(34)28-10-13-32;1-3-27-11-8-18-14-22-25(28-15-18)24(23(32)16-29-12-9-21(31)10-13-29)17(2)30(22)20-6-4-19(26)5-7-20;1-14-20(19(28)9-26-10-22(11-26)12-29-13-22)21-18(7-15(23)8-25-21)27(14)17-5-3-16(24-2)4-6-17/h6-9,12,14,22H,3-5,10-11,13,15-17H2,1H3,(H,29,34);6-9,13-14,16H,3-5,10-12,15,17H2,1H3,(H,28,34);4-7,14-15,21,27,31H,3,8-13,16H2,1-2H3;3-8H,9-13H2,1H3
• InChIKey: GVOWVRAOSMIVQV-UHFFFAOYSA-N
• XLogP: 14.96
• TPSA: 294.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1835.42
LogP ≤ 5	14.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone;1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(oxiran-2-ylmethyl)acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(2-oxoethyl)acetamide?

The IUPAC name of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone;1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(oxiran-2-ylmethyl)acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(2-oxoethyl)acetamide (CID 167578437) is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone;1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(oxiran-2-ylmethyl)acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(2-oxoethyl)acetamide.

What is the SMILES notation for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone;1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(oxiran-2-ylmethyl)acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(2-oxoethyl)acetamide?

The canonical SMILES for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone;1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(oxiran-2-ylmethyl)acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(2-oxoethyl)acetamide is CCNCCc1cnc2c(C(=O)CN3CCC(O)CC3)c(C)n(-c3ccc(Cl)cc3)c2c1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CC4(COC4)C3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)NCC4CO4)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)NCC=O)cc32)cc1.

What is the InChIKey of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone;1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(oxiran-2-ylmethyl)acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(2-oxoethyl)acetamide?

The InChIKey is GVOWVRAOSMIVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3.C26H27N5O3.C25H31ClN4O2.C22H19BrN4O2/c1-18-26(24(33)16-31-10-4-3-5-11-31)27-23(32(18)21-8-6-20(28-2)7-9-21)12-19(14-30-27)13-25(34)29-15-22-17-35-22;1-18-25(23(33)17-30-11-4-3-5-12-30)26-22(31(18)21-8-6-20(27-2)7-9-21)14-19(16-29-26)15-24(34)28-10-13-32;1-3-27-11-8-18-14-22-25(28-15-18)24(23(32)16-29-12-9-21(31)10-13-29)17(2)30(22)20-6-4-19(26)5-7-20;1-14-20(19(28)9-26-10-22(11-26)12-29-13-22)21-18(7-15(23)8-25-21)27(14)17-5-3-16(24-2)4-6-17/h6-9,12,14,22H,3-5,10-11,13,15-17H2,1H3,(H,29,34);6-9,13-14,16H,3-5,10-12,15,17H2,1H3,(H,28,34);4-7,14-15,21,27,31H,3,8-13,16H2,1-2H3;3-8H,9-13H2,1H3.

What are the key properties of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone;1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(oxiran-2-ylmethyl)acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(2-oxoethyl)acetamide?

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone;1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(oxiran-2-ylmethyl)acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(2-oxoethyl)acetamide has a molecular weight of 1835.42 g/mol, XLogP of 14.96, 28 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone;1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(oxiran-2-ylmethyl)acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-(2-oxoethyl)acetamide is sourced from PubChem (CID 167578437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).