4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;4-[3-(2-chloroacetyl)-2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile

C81H67BrClN13O5 — CID 158809206

About 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;4-[3-(2-chloroacetyl)-2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile

4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;4-[3-(2-chloroacetyl)-2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (PubChem CID 158809206) has the molecular formula C81H67BrClN13O5 and a molecular weight of 1417.87 g/mol. Its IUPAC name is 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;4-[3-(2-chloroacetyl)-2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;4-[3-(2-chloroacetyl)-2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
• PubChem CID: 158809206
• Molecular Formula: C81H67BrClN13O5
• Molecular Weight: 1417.87 g/mol
• Exact Mass: 1415.43
• IUPAC Name: 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;4-[3-(2-chloroacetyl)-2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
• SMILES: CC(=O)/C=C/c1cnc2c(C(=O)CCl)c(C)n(-c3ccc(C#N)cc3)c2c1.CC(=O)/C=C/c1cnc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(C#N)cc3)c2c1.CC(=O)/C=C/c1cnc2cc(C)n(-c3ccc(C#N)cc3)c2c1.Cc1cc2ncc(Br)cc2n1-c1ccc(C#N)cc1
• InChI: InChI=1S/C26H26N4O2.C21H16ClN3O2.C19H15N3O.C15H10BrN3/c1-18(31)6-7-21-14-23-26(28-16-21)25(24(32)17-29-12-4-3-5-13-29)19(2)30(23)22-10-8-20(15-27)9-11-22;1-13(26)3-4-16-9-18-21(24-12-16)20(19(27)10-22)14(2)25(18)17-7-5-15(11-23)6-8-17;1-13-9-18-19(10-16(12-21-18)4-3-14(2)23)22(13)17-7-5-15(11-20)6-8-17;1-10-6-14-15(7-12(16)9-18-14)19(10)13-4-2-11(8-17)3-5-13/h6-11,14,16H,3-5,12-13,17H2,1-2H3;3-9,12H,10H2,1-2H3;3-10,12H,1-2H3;2-7,9H,1H3/b7-6+;2*4-3+
• InChIKey: IULREJDOQBYCFF-PYYFKFQNSA-N
• XLogP: 16.48
• TPSA: 255.03 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1417.87
LogP ≤ 5	16.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;4-[3-(2-chloroacetyl)-2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?

The IUPAC name of 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;4-[3-(2-chloroacetyl)-2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (CID 158809206) is 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;4-[3-(2-chloroacetyl)-2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile.

What is the SMILES notation for 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;4-[3-(2-chloroacetyl)-2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?

The canonical SMILES for 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;4-[3-(2-chloroacetyl)-2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is CC(=O)/C=C/c1cnc2c(C(=O)CCl)c(C)n(-c3ccc(C#N)cc3)c2c1.CC(=O)/C=C/c1cnc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(C#N)cc3)c2c1.CC(=O)/C=C/c1cnc2cc(C)n(-c3ccc(C#N)cc3)c2c1.Cc1cc2ncc(Br)cc2n1-c1ccc(C#N)cc1.

What is the InChIKey of 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;4-[3-(2-chloroacetyl)-2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?

The InChIKey is IULREJDOQBYCFF-PYYFKFQNSA-N. The full InChI is InChI=1S/C26H26N4O2.C21H16ClN3O2.C19H15N3O.C15H10BrN3/c1-18(31)6-7-21-14-23-26(28-16-21)25(24(32)17-29-12-4-3-5-13-29)19(2)30(23)22-10-8-20(15-27)9-11-22;1-13(26)3-4-16-9-18-21(24-12-16)20(19(27)10-22)14(2)25(18)17-7-5-15(11-23)6-8-17;1-13-9-18-19(10-16(12-21-18)4-3-14(2)23)22(13)17-7-5-15(11-20)6-8-17;1-10-6-14-15(7-12(16)9-18-14)19(10)13-4-2-11(8-17)3-5-13/h6-11,14,16H,3-5,12-13,17H2,1-2H3;3-9,12H,10H2,1-2H3;3-10,12H,1-2H3;2-7,9H,1H3/b7-6+;2*4-3+;.

What are the key properties of 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;4-[3-(2-chloroacetyl)-2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?

4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;4-[3-(2-chloroacetyl)-2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile has a molecular weight of 1417.87 g/mol, XLogP of 16.48, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;4-[3-(2-chloroacetyl)-2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-[(E)-3-oxobut-1-enyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 158809206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).