1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-3-yl]ethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone

C99H98BrF3N18O7 — CID 167555349

About 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-3-yl]ethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-3-yl]ethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone (PubChem CID 167555349) has the molecular formula C99H98BrF3N18O7 and a molecular weight of 1798.95 g/mol. Its IUPAC name is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-3-yl]ethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-3-yl]ethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone
• PubChem CID: 167555349
• Molecular Formula: C99H98BrF3N18O7
• Molecular Weight: 1798.95 g/mol
• Exact Mass: 1796.76
• IUPAC Name: 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-3-yl]ethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone
• SMILES: [2H]C1([2H])N(CC(=O)c2c(C)n(-c3ccc([N+]#[C-])cc3)c3cc(Br)cnc23)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(/C=C/c4nnc(C(F)(F)F)o4)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(CCC(N)=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3nc(C)c(C)cc32)cc1
• InChI: InChI=1S/C27H23F3N6O3.C26H28N4O2.C24H26N4O.C22H21BrN4O/c1-16-24(22(38)15-35-11-9-20(37)10-12-35)25-21(36(16)19-6-4-18(31-2)5-7-19)13-17(14-32-25)3-8-23-33-34-26(39-23)27(28,29)30;1-18-26(24(31)17-29-14-4-3-5-15-29)22-12-6-19(7-13-25(27)32)16-23(22)30(18)21-10-8-20(28-2)9-11-21;1-16-14-21-24(26-17(16)2)23(22(29)15-27-12-6-5-7-13-27)18(3)28(21)20-10-8-19(25-4)9-11-20;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/h3-8,13-14,20,37H,9-12,15H2,1H3;6,8-12,16H,3-5,7,13-15,17H2,1H3,(H2,27,32);8-11,14H,5-7,12-13,15H2,1-3H3;6-9,12-13H,3-5,10-11,14H2,1H3/b8-3+;;;/i;;;3D2,4D2,5D2,10D2,11D2
• InChIKey: CYCAYDWWYAZALG-QRXMZOGRSA-N
• XLogP: 20.16
• TPSA: 259.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1798.95
LogP ≤ 5	20.16
H-Bond Donors ≤ 5	2
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-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-3-yl]ethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The IUPAC name of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-3-yl]ethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone (CID 167555349) is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-3-yl]ethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone.

What is the SMILES notation for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-3-yl]ethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The canonical SMILES for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-3-yl]ethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone is [2H]C1([2H])N(CC(=O)c2c(C)n(-c3ccc([N+]#[C-])cc3)c3cc(Br)cnc23)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(/C=C/c4nnc(C(F)(F)F)o4)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(CCC(N)=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3nc(C)c(C)cc32)cc1.

What is the InChIKey of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-3-yl]ethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The InChIKey is CYCAYDWWYAZALG-QRXMZOGRSA-N. The full InChI is InChI=1S/C27H23F3N6O3.C26H28N4O2.C24H26N4O.C22H21BrN4O/c1-16-24(22(38)15-35-11-9-20(37)10-12-35)25-21(36(16)19-6-4-18(31-2)5-7-19)13-17(14-32-25)3-8-23-33-34-26(39-23)27(28,29)30;1-18-26(24(31)17-29-14-4-3-5-15-29)22-12-6-19(7-13-25(27)32)16-23(22)30(18)21-10-8-20(28-2)9-11-21;1-16-14-21-24(26-17(16)2)23(22(29)15-27-12-6-5-7-13-27)18(3)28(21)20-10-8-19(25-4)9-11-20;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/h3-8,13-14,20,37H,9-12,15H2,1H3;6,8-12,16H,3-5,7,13-15,17H2,1H3,(H2,27,32);8-11,14H,5-7,12-13,15H2,1-3H3;6-9,12-13H,3-5,10-11,14H2,1H3/b8-3+;;;/i;;;3D2,4D2,5D2,10D2,11D2.

What are the key properties of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-3-yl]ethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-3-yl]ethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone has a molecular weight of 1798.95 g/mol, XLogP of 20.16, 21 rotatable bonds, 2 hydrogen bond donors, and 20 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-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-3-yl]ethanone;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2,5,6-trimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 167555349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).