1-acetyl-6-bromopyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-ethenylpyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

C107H91BrF3N21O12 — CID 158071158

About 1-acetyl-6-bromopyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-ethenylpyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

1-acetyl-6-bromopyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-ethenylpyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 158071158) has the molecular formula C107H91BrF3N21O12 and a molecular weight of 1999.94 g/mol. Its IUPAC name is 1-acetyl-6-bromopyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-ethenylpyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-acetyl-6-bromopyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-ethenylpyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
• PubChem CID: 158071158
• Molecular Formula: C107H91BrF3N21O12
• Molecular Weight: 1999.94 g/mol
• Exact Mass: 1997.63
• IUPAC Name: 1-acetyl-6-bromopyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-ethenylpyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
• SMILES: C=Cc1ccc2c(C#N)c[nH]c2n1.C=Cc1ccc2c(C#N)cn(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)c2n1.CC(=O)n1cc(C#N)c2ccc(Br)nc21.CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c5ccc(C(O)CO)nc54)c3CO)ncc2c1.CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c5ccc(C(O)CO)nc54)c3CO)ncc2c1
• InChI: InChI=1S/C29H28FN5O5.C29H26FN5O4.C29H24FN5O2.C10H6BrN3O.C10H7N3/c1-29(2,3)16-9-15-11-32-35(28(40)25(15)20(30)10-16)23-6-4-5-22(19(23)13-36)34-12-18(26(31)39)17-7-8-21(24(38)14-37)33-27(17)34;1-29(2,3)18-9-16-12-32-35(28(39)26(16)21(30)10-18)24-6-4-5-23(20(24)14-36)34-13-17(11-31)19-7-8-22(25(38)15-37)33-27(19)34;1-5-20-9-10-21-18(13-31)15-34(27(21)33-20)24-7-6-8-25(22(24)16-36)35-28(37)26-17(14-32-35)11-19(12-23(26)30)29(2,3)4;1-6(15)14-5-7(4-12)8-2-3-9(11)13-10(8)14;1-2-8-3-4-9-7(5-11)6-12-10(9)13-8/h4-12,24,36-38H,13-14H2,1-3H3,(H2,31,39);4-10,12-13,25,36-38H,14-15H2,1-3H3;5-12,14-15,36H,1,16H2,2-4H3;2-3,5H,1H3;2-4,6H,1H2,(H,12,13)
• InChIKey: FLVIYLLGLBATFR-UHFFFAOYSA-N
• XLogP: 15.91
• TPSA: 501.56 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1999.94
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-6-bromopyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-ethenylpyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?

The IUPAC name of 1-acetyl-6-bromopyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-ethenylpyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 158071158) is 1-acetyl-6-bromopyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-ethenylpyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

What is the SMILES notation for 1-acetyl-6-bromopyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-ethenylpyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?

The canonical SMILES for 1-acetyl-6-bromopyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-ethenylpyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is C=Cc1ccc2c(C#N)c[nH]c2n1.C=Cc1ccc2c(C#N)cn(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)c2n1.CC(=O)n1cc(C#N)c2ccc(Br)nc21.CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c5ccc(C(O)CO)nc54)c3CO)ncc2c1.CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c5ccc(C(O)CO)nc54)c3CO)ncc2c1.

What is the InChIKey of 1-acetyl-6-bromopyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-ethenylpyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?

The InChIKey is FLVIYLLGLBATFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O5.C29H26FN5O4.C29H24FN5O2.C10H6BrN3O.C10H7N3/c1-29(2,3)16-9-15-11-32-35(28(40)25(15)20(30)10-16)23-6-4-5-22(19(23)13-36)34-12-18(26(31)39)17-7-8-21(24(38)14-37)33-27(17)34;1-29(2,3)18-9-16-12-32-35(28(39)26(16)21(30)10-18)24-6-4-5-23(20(24)14-36)34-13-17(11-31)19-7-8-22(25(38)15-37)33-27(19)34;1-5-20-9-10-21-18(13-31)15-34(27(21)33-20)24-7-6-8-25(22(24)16-36)35-28(37)26-17(14-32-35)11-19(12-23(26)30)29(2,3)4;1-6(15)14-5-7(4-12)8-2-3-9(11)13-10(8)14;1-2-8-3-4-9-7(5-11)6-12-10(9)13-8/h4-12,24,36-38H,13-14H2,1-3H3,(H2,31,39);4-10,12-13,25,36-38H,14-15H2,1-3H3;5-12,14-15,36H,1,16H2,2-4H3;2-3,5H,1H3;2-4,6H,1H2,(H,12,13).

What are the key properties of 1-acetyl-6-bromopyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-ethenylpyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?

1-acetyl-6-bromopyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-ethenylpyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 1999.94 g/mol, XLogP of 15.91, 16 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-6-bromopyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-ethenylpyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 158071158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).