1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;ethyl 3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoate;1-[1-(4-isocyanophenyl)-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanoic acid

C99H104BrN15O9 — CID 167575081

About 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;ethyl 3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoate;1-[1-(4-isocyanophenyl)-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanoic acid

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;ethyl 3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoate;1-[1-(4-isocyanophenyl)-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanoic acid (PubChem CID 167575081) has the molecular formula C99H104BrN15O9 and a molecular weight of 1727.92 g/mol. Its IUPAC name is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;ethyl 3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoate;1-[1-(4-isocyanophenyl)-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanoic acid.

Molecular Properties

• Compound Name: 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;ethyl 3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoate;1-[1-(4-isocyanophenyl)-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanoic acid
• PubChem CID: 167575081
• Molecular Formula: C99H104BrN15O9
• Molecular Weight: 1727.92 g/mol
• Exact Mass: 1725.73
• IUPAC Name: 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;ethyl 3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoate;1-[1-(4-isocyanophenyl)-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanoic acid
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(CCC(=O)O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3nc(C)c(CCC(=O)OCC)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(OC)cc32)cc1
• InChI: InChI=1S/C28H32N4O3.C26H27N3O3.C23H24N4O2.C22H21BrN4O/c1-5-35-26(34)14-9-21-17-24-28(30-19(21)2)27(25(33)18-31-15-7-6-8-16-31)20(3)32(24)23-12-10-22(29-4)11-13-23;1-18-26(24(30)17-28-14-4-3-5-15-28)22-12-6-19(7-13-25(31)32)16-23(22)29(18)21-10-8-20(27-2)9-11-21;1-16-22(21(28)15-26-11-5-4-6-12-26)23-20(13-19(29-3)14-25-23)27(16)18-9-7-17(24-2)8-10-18;1-15-21(20(28)14-26-10-4-3-5-11-26)22-19(12-16(23)13-25-22)27(15)18-8-6-17(24-2)7-9-18/h10-13,17H,5-9,14-16,18H2,1-3H3;6,8-12,16H,3-5,7,13-15,17H2,1H3,(H,31,32);7-10,13-14H,4-6,11-12,15H2,1,3H3;6-9,12-13H,3-5,10-11,14H2,1H3
• InChIKey: GKQDBPRHLJCMFQ-UHFFFAOYSA-N
• XLogP: 20.41
• TPSA: 229.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1727.92
LogP ≤ 5	20.41
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-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;ethyl 3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoate;1-[1-(4-isocyanophenyl)-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanoic acid?

The IUPAC name of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;ethyl 3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoate;1-[1-(4-isocyanophenyl)-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanoic acid (CID 167575081) is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;ethyl 3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoate;1-[1-(4-isocyanophenyl)-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanoic acid.

What is the SMILES notation for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;ethyl 3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoate;1-[1-(4-isocyanophenyl)-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanoic acid?

The canonical SMILES for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;ethyl 3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoate;1-[1-(4-isocyanophenyl)-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanoic acid is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(CCC(=O)O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3nc(C)c(CCC(=O)OCC)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(OC)cc32)cc1.

What is the InChIKey of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;ethyl 3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoate;1-[1-(4-isocyanophenyl)-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanoic acid?

The InChIKey is GKQDBPRHLJCMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3.C26H27N3O3.C23H24N4O2.C22H21BrN4O/c1-5-35-26(34)14-9-21-17-24-28(30-19(21)2)27(25(33)18-31-15-7-6-8-16-31)20(3)32(24)23-12-10-22(29-4)11-13-23;1-18-26(24(30)17-28-14-4-3-5-15-28)22-12-6-19(7-13-25(31)32)16-23(22)29(18)21-10-8-20(27-2)9-11-21;1-16-22(21(28)15-26-11-5-4-6-12-26)23-20(13-19(29-3)14-25-23)27(16)18-9-7-17(24-2)8-10-18;1-15-21(20(28)14-26-10-4-3-5-11-26)22-19(12-16(23)13-25-22)27(15)18-8-6-17(24-2)7-9-18/h10-13,17H,5-9,14-16,18H2,1-3H3;6,8-12,16H,3-5,7,13-15,17H2,1H3,(H,31,32);7-10,13-14H,4-6,11-12,15H2,1,3H3;6-9,12-13H,3-5,10-11,14H2,1H3.

What are the key properties of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;ethyl 3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoate;1-[1-(4-isocyanophenyl)-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanoic acid?

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;ethyl 3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoate;1-[1-(4-isocyanophenyl)-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanoic acid has a molecular weight of 1727.92 g/mol, XLogP of 20.41, 24 rotatable bonds, 1 hydrogen bond donors, and 19 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-piperidin-1-ylethanone;ethyl 3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoate;1-[1-(4-isocyanophenyl)-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanoic acid is sourced from PubChem (CID 167575081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).