(E)-4-(5-benzoyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one;(E)-4-[5-(2-chloro-6-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N,N-dimethyl-3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;(E)-4-[5-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydroinden-1-one;N,N,6-trimethyl-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide

C126H110ClFN18O13 — CID 158313805

About (E)-4-(5-benzoyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one;(E)-4-[5-(2-chloro-6-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N,N-dimethyl-3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;(E)-4-[5-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydroinden-1-one;N,N,6-trimethyl-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide

(E)-4-(5-benzoyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one;(E)-4-[5-(2-chloro-6-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N,N-dimethyl-3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;(E)-4-[5-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydroinden-1-one;N,N,6-trimethyl-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide (PubChem CID 158313805) has the molecular formula C126H110ClFN18O13 and a molecular weight of 2138.83 g/mol. Its IUPAC name is (E)-4-(5-benzoyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one;(E)-4-[5-(2-chloro-6-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N,N-dimethyl-3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;(E)-4-[5-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydroinden-1-one;N,N,6-trimethyl-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: (E)-4-(5-benzoyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one;(E)-4-[5-(2-chloro-6-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N,N-dimethyl-3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;(E)-4-[5-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydroinden-1-one;N,N,6-trimethyl-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide
• PubChem CID: 158313805
• Molecular Formula: C126H110ClFN18O13
• Molecular Weight: 2138.83 g/mol
• Exact Mass: 2136.82
• IUPAC Name: (E)-4-(5-benzoyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one;(E)-4-[5-(2-chloro-6-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N,N-dimethyl-3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;(E)-4-[5-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydroinden-1-one;N,N,6-trimethyl-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide
• SMILES: CC(=O)/C=C/c1c[nH]c2ncc(-c3cc(C)nc(Cl)c3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(=O)N(C)C)nc3C)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc4c(c3)C(=O)CC4)cc12.CC(=O)/C=C/c1c[nH]c2ncc(C(=O)N(C)C)cc12.CC(=O)/C=C/c1c[nH]c2ncc(C(=O)c3ccc(F)cc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(C(=O)c3ccccc3)cc12.COc1cc(C)cc(-c2cnc3[nH]cc(/C=C/C(C)=O)c3c2)c1
• InChI: InChI=1S/C20H20N4O2.C20H16N2O2.C19H18N2O2.C18H13FN2O2.C18H14N2O2.C17H14ClN3O.C14H15N3O2/c1-12(25)5-6-14-10-21-19-17(14)9-15(11-22-19)16-7-8-18(23-13(16)2)20(26)24(3)4;1-12(23)2-3-15-10-21-20-18(15)9-16(11-22-20)14-5-4-13-6-7-19(24)17(13)8-14;1-12-6-15(8-17(7-12)23-3)16-9-18-14(5-4-13(2)22)10-20-19(18)21-11-16;1-11(22)2-3-13-9-20-18-16(13)8-14(10-21-18)17(23)12-4-6-15(19)7-5-12;1-12(21)7-8-14-10-19-18-16(14)9-15(11-20-18)17(22)13-5-3-2-4-6-13;1-10-5-13(7-16(18)21-10)14-6-15-12(4-3-11(2)22)8-19-17(15)20-9-14;1-9(18)4-5-10-7-15-13-12(10)6-11(8-16-13)14(19)17(2)3/h5-11H,1-4H3,(H,21,22);2-5,8-11H,6-7H2,1H3,(H,21,22);4-11H,1-3H3,(H,20,21);2-10H,1H3,(H,20,21);2-11H,1H3,(H,19,20);3-9H,1-2H3,(H,19,20);4-8H,1-3H3,(H,15,16)/b6-5+;3-2+;5-4+;3-2+;8-7+;4-3+;5-4+
• InChIKey: GNZUEZDPBDUANC-YAWZMPAFSA-N
• XLogP: 24.33
• TPSA: 447.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2138.83
LogP ≤ 5	24.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-benzoyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one;(E)-4-[5-(2-chloro-6-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N,N-dimethyl-3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;(E)-4-[5-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydroinden-1-one;N,N,6-trimethyl-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide?

The IUPAC name of (E)-4-(5-benzoyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one;(E)-4-[5-(2-chloro-6-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N,N-dimethyl-3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;(E)-4-[5-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydroinden-1-one;N,N,6-trimethyl-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide (CID 158313805) is (E)-4-(5-benzoyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one;(E)-4-[5-(2-chloro-6-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N,N-dimethyl-3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;(E)-4-[5-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydroinden-1-one;N,N,6-trimethyl-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide.

What is the SMILES notation for (E)-4-(5-benzoyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one;(E)-4-[5-(2-chloro-6-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N,N-dimethyl-3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;(E)-4-[5-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydroinden-1-one;N,N,6-trimethyl-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide?

The canonical SMILES for (E)-4-(5-benzoyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one;(E)-4-[5-(2-chloro-6-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N,N-dimethyl-3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;(E)-4-[5-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydroinden-1-one;N,N,6-trimethyl-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide is CC(=O)/C=C/c1c[nH]c2ncc(-c3cc(C)nc(Cl)c3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(=O)N(C)C)nc3C)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc4c(c3)C(=O)CC4)cc12.CC(=O)/C=C/c1c[nH]c2ncc(C(=O)N(C)C)cc12.CC(=O)/C=C/c1c[nH]c2ncc(C(=O)c3ccc(F)cc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(C(=O)c3ccccc3)cc12.COc1cc(C)cc(-c2cnc3[nH]cc(/C=C/C(C)=O)c3c2)c1.

What is the InChIKey of (E)-4-(5-benzoyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one;(E)-4-[5-(2-chloro-6-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N,N-dimethyl-3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;(E)-4-[5-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydroinden-1-one;N,N,6-trimethyl-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide?

The InChIKey is GNZUEZDPBDUANC-YAWZMPAFSA-N. The full InChI is InChI=1S/C20H20N4O2.C20H16N2O2.C19H18N2O2.C18H13FN2O2.C18H14N2O2.C17H14ClN3O.C14H15N3O2/c1-12(25)5-6-14-10-21-19-17(14)9-15(11-22-19)16-7-8-18(23-13(16)2)20(26)24(3)4;1-12(23)2-3-15-10-21-20-18(15)9-16(11-22-20)14-5-4-13-6-7-19(24)17(13)8-14;1-12-6-15(8-17(7-12)23-3)16-9-18-14(5-4-13(2)22)10-20-19(18)21-11-16;1-11(22)2-3-13-9-20-18-16(13)8-14(10-21-18)17(23)12-4-6-15(19)7-5-12;1-12(21)7-8-14-10-19-18-16(14)9-15(11-20-18)17(22)13-5-3-2-4-6-13;1-10-5-13(7-16(18)21-10)14-6-15-12(4-3-11(2)22)8-19-17(15)20-9-14;1-9(18)4-5-10-7-15-13-12(10)6-11(8-16-13)14(19)17(2)3/h5-11H,1-4H3,(H,21,22);2-5,8-11H,6-7H2,1H3,(H,21,22);4-11H,1-3H3,(H,20,21);2-10H,1H3,(H,20,21);2-11H,1H3,(H,19,20);3-9H,1-2H3,(H,19,20);4-8H,1-3H3,(H,15,16)/b6-5+;3-2+;5-4+;3-2+;8-7+;4-3+;5-4+.

What are the key properties of (E)-4-(5-benzoyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one;(E)-4-[5-(2-chloro-6-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N,N-dimethyl-3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;(E)-4-[5-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydroinden-1-one;N,N,6-trimethyl-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide?

(E)-4-(5-benzoyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one;(E)-4-[5-(2-chloro-6-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N,N-dimethyl-3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;(E)-4-[5-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydroinden-1-one;N,N,6-trimethyl-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide has a molecular weight of 2138.83 g/mol, XLogP of 24.33, 25 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(5-benzoyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one;(E)-4-[5-(2-chloro-6-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N,N-dimethyl-3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;(E)-4-[5-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydroinden-1-one;N,N,6-trimethyl-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 158313805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).