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

C104H94BrClN16O6 — CID 160733038

About 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;4-[3-(2-chloroacetyl)-2-methyl-6-(4-oxopentan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(4-oxopentan-2-yl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(4-[2-methyl-6-[(E)-4-oxopent-2-en-2-yl]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-(4-oxopentan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(4-oxopentan-2-yl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(4-[2-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile) (PubChem CID 160733038) has the molecular formula C104H94BrClN16O6 and a molecular weight of 1779.36 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-(4-oxopentan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(4-oxopentan-2-yl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(4-[2-methyl-6-[(E)-4-oxopent-2-en-2-yl]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-(4-oxopentan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(4-oxopentan-2-yl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(4-[2-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile)
• PubChem CID: 160733038
• Molecular Formula: C104H94BrClN16O6
• Molecular Weight: 1779.36 g/mol
• Exact Mass: 1776.64
• IUPAC Name: 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;4-[3-(2-chloroacetyl)-2-methyl-6-(4-oxopentan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(4-oxopentan-2-yl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(4-[2-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile)
• SMILES: CC(=O)/C=C(\C)c1cnc2cc(C)n(-c3ccc(C#N)cc3)c2c1.CC(=O)/C=C(\C)c1cnc2cc(C)n(-c3ccc(C#N)cc3)c2c1.CC(=O)CC(C)c1cnc2c(C(=O)CCl)c(C)n(-c3ccc(C#N)cc3)c2c1.CC(=O)CC(C)c1cnc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(C#N)cc3)c2c1.Cc1cc2ncc(Br)cc2n1-c1ccc(C#N)cc1
• InChI: InChI=1S/C27H30N4O2.C22H20ClN3O2.2C20H17N3O.C15H10BrN3/c1-18(13-19(2)32)22-14-24-27(29-16-22)26(25(33)17-30-11-5-4-6-12-30)20(3)31(24)23-9-7-21(15-28)8-10-23;1-13(8-14(2)27)17-9-19-22(25-12-17)21(20(28)10-23)15(3)26(19)18-6-4-16(11-24)5-7-18;2*1-13(8-15(3)24)17-10-20-19(22-12-17)9-14(2)23(20)18-6-4-16(11-21)5-7-18;1-10-6-14-15(7-12(16)9-18-14)19(10)13-4-2-11(8-17)3-5-13/h7-10,14,16,18H,4-6,11-13,17H2,1-3H3;4-7,9,12-13H,8,10H2,1-3H3;2*4-10,12H,1-3H3;2-7,9H,1H3/b;;2*13-8+
• InChIKey: RUPAEAVGMSBHKY-XFSSVEIRSA-N
• XLogP: 22.03
• TPSA: 313.71 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1779.36
LogP ≤ 5	22.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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-(4-oxopentan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(4-oxopentan-2-yl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(4-[2-methyl-6-[(E)-4-oxopent-2-en-2-yl]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-(4-oxopentan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(4-oxopentan-2-yl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(4-[2-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile) (CID 160733038) is 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;4-[3-(2-chloroacetyl)-2-methyl-6-(4-oxopentan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(4-oxopentan-2-yl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(4-[2-methyl-6-[(E)-4-oxopent-2-en-2-yl]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-(4-oxopentan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(4-oxopentan-2-yl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(4-[2-methyl-6-[(E)-4-oxopent-2-en-2-yl]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-(4-oxopentan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(4-oxopentan-2-yl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(4-[2-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile) is CC(=O)/C=C(\C)c1cnc2cc(C)n(-c3ccc(C#N)cc3)c2c1.CC(=O)/C=C(\C)c1cnc2cc(C)n(-c3ccc(C#N)cc3)c2c1.CC(=O)CC(C)c1cnc2c(C(=O)CCl)c(C)n(-c3ccc(C#N)cc3)c2c1.CC(=O)CC(C)c1cnc2c(C(=O)CN3CCCCC3)c(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-(4-oxopentan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(4-oxopentan-2-yl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(4-[2-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile)?

The InChIKey is RUPAEAVGMSBHKY-XFSSVEIRSA-N. The full InChI is InChI=1S/C27H30N4O2.C22H20ClN3O2.2C20H17N3O.C15H10BrN3/c1-18(13-19(2)32)22-14-24-27(29-16-22)26(25(33)17-30-11-5-4-6-12-30)20(3)31(24)23-9-7-21(15-28)8-10-23;1-13(8-14(2)27)17-9-19-22(25-12-17)21(20(28)10-23)15(3)26(19)18-6-4-16(11-24)5-7-18;2*1-13(8-15(3)24)17-10-20-19(22-12-17)9-14(2)23(20)18-6-4-16(11-21)5-7-18;1-10-6-14-15(7-12(16)9-18-14)19(10)13-4-2-11(8-17)3-5-13/h7-10,14,16,18H,4-6,11-13,17H2,1-3H3;4-7,9,12-13H,8,10H2,1-3H3;2*4-10,12H,1-3H3;2-7,9H,1H3/b;;2*13-8+;.

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-(4-oxopentan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(4-oxopentan-2-yl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(4-[2-methyl-6-[(E)-4-oxopent-2-en-2-yl]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-(4-oxopentan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(4-oxopentan-2-yl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(4-[2-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile) has a molecular weight of 1779.36 g/mol, XLogP of 22.03, 20 rotatable bonds, 0 hydrogen bond donors, and 22 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-(4-oxopentan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(4-oxopentan-2-yl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(4-[2-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile) is sourced from PubChem (CID 160733038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).