4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;(E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoic acid;ethyl (E)-3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate

C109H97BrClN17O11 — CID 158418506

About 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;(E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoic acid;ethyl (E)-3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate

4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;(E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoic acid;ethyl (E)-3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate (PubChem CID 158418506) has the molecular formula C109H97BrClN17O11 and a molecular weight of 1936.44 g/mol. Its IUPAC name is 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;(E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoic acid;ethyl (E)-3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate.

Molecular Properties

• Compound Name: 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;(E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoic acid;ethyl (E)-3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate
• PubChem CID: 158418506
• Molecular Formula: C109H97BrClN17O11
• Molecular Weight: 1936.44 g/mol
• Exact Mass: 1933.64
• IUPAC Name: 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;(E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoic acid;ethyl (E)-3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1cnc2c(C(=O)CCl)c(C)n(-c3ccc(C#N)cc3)c2c1.CCOC(=O)/C=C/c1cnc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(C#N)cc3)c2c1.CCOC(=O)/C=C/c1cnc2cc(C)n(-c3ccc(C#N)cc3)c2c1.Cc1c(C(=O)CN2CCCCC2)c2ncc(/C=C/C(=O)O)cc2n1-c1ccc(C#N)cc1.Cc1cc2ncc(Br)cc2n1-c1ccc(C#N)cc1
• InChI: InChI=1S/C27H28N4O3.C25H24N4O3.C22H18ClN3O3.C20H17N3O2.C15H10BrN3/c1-3-34-25(33)12-9-21-15-23-27(29-17-21)26(24(32)18-30-13-5-4-6-14-30)19(2)31(23)22-10-7-20(16-28)8-11-22;1-17-24(22(30)16-28-11-3-2-4-12-28)25-21(13-19(15-27-25)7-10-23(31)32)29(17)20-8-5-18(14-26)6-9-20;1-3-29-20(28)9-6-16-10-18-22(25-13-16)21(19(27)11-23)14(2)26(18)17-7-4-15(12-24)5-8-17;1-3-25-20(24)9-6-16-11-19-18(22-13-16)10-14(2)23(19)17-7-4-15(12-21)5-8-17;1-10-6-14-15(7-12(16)9-18-14)19(10)13-4-2-11(8-17)3-5-13/h7-12,15,17H,3-6,13-14,18H2,1-2H3;5-10,13,15H,2-4,11-12,16H2,1H3,(H,31,32);4-10,13H,3,11H2,1-2H3;4-11,13H,3H2,1-2H3;2-7,9H,1H3/b12-9+;10-7+;2*9-6+
• InChIKey: HAEWADZXYBVKAQ-GOXBMXFXSA-N
• XLogP: 20.38
• TPSA: 381.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1936.44
LogP ≤ 5	20.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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;(E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoic acid;ethyl (E)-3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate?

The IUPAC name of 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;(E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoic acid;ethyl (E)-3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate (CID 158418506) is 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;(E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoic acid;ethyl (E)-3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate.

What is the SMILES notation for 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;(E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoic acid;ethyl (E)-3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate?

The canonical SMILES for 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;(E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoic acid;ethyl (E)-3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate is CCOC(=O)/C=C/c1cnc2c(C(=O)CCl)c(C)n(-c3ccc(C#N)cc3)c2c1.CCOC(=O)/C=C/c1cnc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(C#N)cc3)c2c1.CCOC(=O)/C=C/c1cnc2cc(C)n(-c3ccc(C#N)cc3)c2c1.Cc1c(C(=O)CN2CCCCC2)c2ncc(/C=C/C(=O)O)cc2n1-c1ccc(C#N)cc1.Cc1cc2ncc(Br)cc2n1-c1ccc(C#N)cc1.

What is the InChIKey of 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;(E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoic acid;ethyl (E)-3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate?

The InChIKey is HAEWADZXYBVKAQ-GOXBMXFXSA-N. The full InChI is InChI=1S/C27H28N4O3.C25H24N4O3.C22H18ClN3O3.C20H17N3O2.C15H10BrN3/c1-3-34-25(33)12-9-21-15-23-27(29-17-21)26(24(32)18-30-13-5-4-6-14-30)19(2)31(23)22-10-7-20(16-28)8-11-22;1-17-24(22(30)16-28-11-3-2-4-12-28)25-21(13-19(15-27-25)7-10-23(31)32)29(17)20-8-5-18(14-26)6-9-20;1-3-29-20(28)9-6-16-10-18-22(25-13-16)21(19(27)11-23)14(2)26(18)17-7-4-15(12-24)5-8-17;1-3-25-20(24)9-6-16-11-19-18(22-13-16)10-14(2)23(19)17-7-4-15(12-21)5-8-17;1-10-6-14-15(7-12(16)9-18-14)19(10)13-4-2-11(8-17)3-5-13/h7-12,15,17H,3-6,13-14,18H2,1-2H3;5-10,13,15H,2-4,11-12,16H2,1H3,(H,31,32);4-10,13H,3,11H2,1-2H3;4-11,13H,3H2,1-2H3;2-7,9H,1H3/b12-9+;10-7+;2*9-6+;.

What are the key properties of 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;(E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoic acid;ethyl (E)-3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate?

4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;(E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoic acid;ethyl (E)-3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate has a molecular weight of 1936.44 g/mol, XLogP of 20.38, 24 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;(E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoic acid;ethyl (E)-3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate;ethyl (E)-3-[1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-enoate is sourced from PubChem (CID 158418506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).