2-(azetidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone;ethyl 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetate;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetic acid

C93H88Br2F2N14O8 — CID 167705078

About 2-(azetidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone;ethyl 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetate;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetic acid

2-(azetidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone;ethyl 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetate;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetic acid (PubChem CID 167705078) has the molecular formula C93H88Br2F2N14O8 and a molecular weight of 1727.62 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone;ethyl 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetate;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(azetidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone;ethyl 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetate;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetic acid
• PubChem CID: 167705078
• Molecular Formula: C93H88Br2F2N14O8
• Molecular Weight: 1727.62 g/mol
• Exact Mass: 1724.52
• IUPAC Name: 2-(azetidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone;ethyl 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetate;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetic acid
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(F)(F)C3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(CC(=O)O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(CC(=O)OCC)cc32)cc1
• InChI: InChI=1S/C27H29N3O3.C25H25N3O3.C21H17BrF2N4O.C20H17BrN4O/c1-4-33-26(32)17-20-8-13-23-24(16-20)30(22-11-9-21(28-3)10-12-22)19(2)27(23)25(31)18-29-14-6-5-7-15-29;1-17-25(23(29)16-27-12-4-3-5-13-27)21-11-6-18(15-24(30)31)14-22(21)28(17)20-9-7-19(26-2)8-10-20;1-13-19(18(29)11-27-8-7-21(23,24)12-27)20-17(9-14(22)10-26-20)28(13)16-5-3-15(25-2)4-6-16;1-13-19(18(26)12-24-8-3-9-24)20-17(10-14(21)11-23-20)25(13)16-6-4-15(22-2)5-7-16/h8-13,16H,4-7,14-15,17-18H2,1-2H3;6-11,14H,3-5,12-13,15-16H2,1H3,(H,30,31);3-6,9-10H,7-8,11-12H2,1H3;4-7,10-11H,3,8-9,12H2,1H3
• InChIKey: YZFUMUJFCZXHTR-UHFFFAOYSA-N
• XLogP: 19.76
• TPSA: 207.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1727.62
LogP ≤ 5	19.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone;ethyl 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetate;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetic acid?

The IUPAC name of 2-(azetidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone;ethyl 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetate;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetic acid (CID 167705078) is 2-(azetidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone;ethyl 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetate;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetic acid.

What is the SMILES notation for 2-(azetidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone;ethyl 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetate;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetic acid?

The canonical SMILES for 2-(azetidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone;ethyl 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetate;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetic acid is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(F)(F)C3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(CC(=O)O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(CC(=O)OCC)cc32)cc1.

What is the InChIKey of 2-(azetidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone;ethyl 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetate;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetic acid?

The InChIKey is YZFUMUJFCZXHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3.C25H25N3O3.C21H17BrF2N4O.C20H17BrN4O/c1-4-33-26(32)17-20-8-13-23-24(16-20)30(22-11-9-21(28-3)10-12-22)19(2)27(23)25(31)18-29-14-6-5-7-15-29;1-17-25(23(29)16-27-12-4-3-5-13-27)21-11-6-18(15-24(30)31)14-22(21)28(17)20-9-7-19(26-2)8-10-20;1-13-19(18(29)11-27-8-7-21(23,24)12-27)20-17(9-14(22)10-26-20)28(13)16-5-3-15(25-2)4-6-16;1-13-19(18(26)12-24-8-3-9-24)20-17(10-14(21)11-23-20)25(13)16-6-4-15(22-2)5-7-16/h8-13,16H,4-7,14-15,17-18H2,1-2H3;6-11,14H,3-5,12-13,15-16H2,1H3,(H,30,31);3-6,9-10H,7-8,11-12H2,1H3;4-7,10-11H,3,8-9,12H2,1H3.

What are the key properties of 2-(azetidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone;ethyl 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetate;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetic acid?

2-(azetidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone;ethyl 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetate;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetic acid has a molecular weight of 1727.62 g/mol, XLogP of 19.76, 21 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azetidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone;ethyl 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetate;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetic acid is sourced from PubChem (CID 167705078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).