(E)-4-[5-(3-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(dimethylamino)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enamide;(E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile;(E)-4-oxo-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide;(E)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide

C110H97N17O8 — CID 159784446

About (E)-4-[5-(3-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(dimethylamino)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enamide;(E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile;(E)-4-oxo-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide;(E)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide

(E)-4-[5-(3-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(dimethylamino)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enamide;(E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile;(E)-4-oxo-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide;(E)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide (PubChem CID 159784446) has the molecular formula C110H97N17O8 and a molecular weight of 1785.10 g/mol. Its IUPAC name is (E)-4-[5-(3-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(dimethylamino)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enamide;(E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile;(E)-4-oxo-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide;(E)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[5-(3-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(dimethylamino)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enamide;(E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile;(E)-4-oxo-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide;(E)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide
• PubChem CID: 159784446
• Molecular Formula: C110H97N17O8
• Molecular Weight: 1785.10 g/mol
• Exact Mass: 1783.77
• IUPAC Name: (E)-4-[5-(3-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(dimethylamino)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enamide;(E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile;(E)-4-oxo-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide;(E)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide
• SMILES: C/C(C#N)=C\c1c[nH]c2ncc(-c3ccccc3)cc12.CC(=O)/C=C/C(=O)Nc1c[nH]c2ncc(-c3ccccc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(C)=O)cc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3cccc(C(C)=O)c3)cc12.CC/C=C/C(=O)Nc1c[nH]c2ncc(-c3ccccc3)cc12.CN(C)C/C=C/C(=O)Nc1c[nH]c2ncc(-c3ccccc3)cc12
• InChI: InChI=1S/C19H20N4O.2C19H16N2O2.C18H15N3O2.C18H17N3O.C17H13N3/c1-23(2)10-6-9-18(24)22-17-13-21-19-16(17)11-15(12-20-19)14-7-4-3-5-8-14;1-12(22)3-4-16-10-20-19-18(16)9-17(11-21-19)15-7-5-14(6-8-15)13(2)23;1-12(22)6-7-16-10-20-19-18(16)9-17(11-21-19)15-5-3-4-14(8-15)13(2)23;1-12(22)7-8-17(23)21-16-11-20-18-15(16)9-14(10-19-18)13-5-3-2-4-6-13;1-2-3-9-17(22)21-16-12-20-18-15(16)10-14(11-19-18)13-7-5-4-6-8-13;1-12(9-18)7-15-11-20-17-16(15)8-14(10-19-17)13-5-3-2-4-6-13/h3-9,11-13H,10H2,1-2H3,(H,20,21)(H,22,24);2*3-11H,1-2H3,(H,20,21);2-11H,1H3,(H,19,20)(H,21,23);3-12H,2H2,1H3,(H,19,20)(H,21,22);2-8,10-11H,1H3,(H,19,20)/b9-6+;4-3+;7-6+;8-7+;9-3+;12-7+
• InChIKey: NHTUWBXLHREXEQ-GXLKJMOKSA-N
• XLogP: 22.96
• TPSA: 371.76 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1785.10
LogP ≤ 5	22.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-(3-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(dimethylamino)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enamide;(E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile;(E)-4-oxo-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide;(E)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide?

The IUPAC name of (E)-4-[5-(3-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(dimethylamino)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enamide;(E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile;(E)-4-oxo-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide;(E)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide (CID 159784446) is (E)-4-[5-(3-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(dimethylamino)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enamide;(E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile;(E)-4-oxo-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide;(E)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide.

What is the SMILES notation for (E)-4-[5-(3-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(dimethylamino)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enamide;(E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile;(E)-4-oxo-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide;(E)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide?

The canonical SMILES for (E)-4-[5-(3-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(dimethylamino)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enamide;(E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile;(E)-4-oxo-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide;(E)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide is C/C(C#N)=C\c1c[nH]c2ncc(-c3ccccc3)cc12.CC(=O)/C=C/C(=O)Nc1c[nH]c2ncc(-c3ccccc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(C)=O)cc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3cccc(C(C)=O)c3)cc12.CC/C=C/C(=O)Nc1c[nH]c2ncc(-c3ccccc3)cc12.CN(C)C/C=C/C(=O)Nc1c[nH]c2ncc(-c3ccccc3)cc12.

What is the InChIKey of (E)-4-[5-(3-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(dimethylamino)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enamide;(E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile;(E)-4-oxo-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide;(E)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide?

The InChIKey is NHTUWBXLHREXEQ-GXLKJMOKSA-N. The full InChI is InChI=1S/C19H20N4O.2C19H16N2O2.C18H15N3O2.C18H17N3O.C17H13N3/c1-23(2)10-6-9-18(24)22-17-13-21-19-16(17)11-15(12-20-19)14-7-4-3-5-8-14;1-12(22)3-4-16-10-20-19-18(16)9-17(11-21-19)15-7-5-14(6-8-15)13(2)23;1-12(22)6-7-16-10-20-19-18(16)9-17(11-21-19)15-5-3-4-14(8-15)13(2)23;1-12(22)7-8-17(23)21-16-11-20-18-15(16)9-14(10-19-18)13-5-3-2-4-6-13;1-2-3-9-17(22)21-16-12-20-18-15(16)10-14(11-19-18)13-7-5-4-6-8-13;1-12(9-18)7-15-11-20-17-16(15)8-14(10-19-17)13-5-3-2-4-6-13/h3-9,11-13H,10H2,1-2H3,(H,20,21)(H,22,24);2*3-11H,1-2H3,(H,20,21);2-11H,1H3,(H,19,20)(H,21,23);3-12H,2H2,1H3,(H,19,20)(H,21,22);2-8,10-11H,1H3,(H,19,20)/b9-6+;4-3+;7-6+;8-7+;9-3+;12-7+.

What are the key properties of (E)-4-[5-(3-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(dimethylamino)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enamide;(E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile;(E)-4-oxo-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide;(E)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide?

(E)-4-[5-(3-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(dimethylamino)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enamide;(E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile;(E)-4-oxo-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide;(E)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide has a molecular weight of 1785.10 g/mol, XLogP of 22.96, 23 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[5-(3-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(dimethylamino)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enamide;(E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile;(E)-4-oxo-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide;(E)-N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-enamide is sourced from PubChem (CID 159784446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).