tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate;N-cyclopropyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(4-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one

C119H129FN20O11 — CID 161017485

About tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate;N-cyclopropyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(4-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one

tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate;N-cyclopropyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(4-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one (PubChem CID 161017485) has the molecular formula C119H129FN20O11 and a molecular weight of 2034.47 g/mol. Its IUPAC name is tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate;N-cyclopropyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(4-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate;N-cyclopropyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(4-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one
• PubChem CID: 161017485
• Molecular Formula: C119H129FN20O11
• Molecular Weight: 2034.47 g/mol
• Exact Mass: 2033.01
• IUPAC Name: tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate;N-cyclopropyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(4-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one
• SMILES: CC(=O)/C=C/c1c[nH]c2ncc(-c3cc(C)nc(OC(C)C)c3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(=O)NC4CC4)cc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccnc(N4CCN(C)CC4)c3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(Cc3ccc(F)cc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(N3CC(CC(=O)OC(C)(C)C)C3)cc12.CCOCCN1CCN(c2cnc3[nH]cc(/C=C/C(C)=O)c3c2)CC1
• InChI: InChI=1S/C21H23N5O.C21H19N3O2.C20H25N3O3.C20H21N3O2.C19H26N4O2.C18H15FN2O/c1-15(27)3-4-17-13-23-21-19(17)11-18(14-24-21)16-5-6-22-20(12-16)26-9-7-25(2)8-10-26;1-13(25)2-3-16-11-22-20-19(16)10-17(12-23-20)14-4-6-15(7-5-14)21(26)24-18-8-9-18;1-13(24)5-6-15-9-21-19-17(15)8-16(10-22-19)23-11-14(12-23)7-18(25)26-20(2,3)4;1-12(2)25-19-9-16(7-13(3)23-19)17-8-18-15(6-5-14(4)24)10-21-20(18)22-11-17;1-3-25-11-10-22-6-8-23(9-7-22)17-12-18-16(5-4-15(2)24)13-20-19(18)21-14-17;1-12(22)2-5-15-11-21-18-17(15)9-14(10-20-18)8-13-3-6-16(19)7-4-13/h3-6,11-14H,7-10H2,1-2H3,(H,23,24);2-7,10-12,18H,8-9H2,1H3,(H,22,23)(H,24,26);5-6,8-10,14H,7,11-12H2,1-4H3,(H,21,22);5-12H,1-4H3,(H,21,22);4-5,12-14H,3,6-11H2,1-2H3,(H,20,21);2-7,9-11H,8H2,1H3,(H,20,21)/b4-3+;3-2+;2*6-5+;5-4+;5-2+
• InChIKey: TXXMJONWPKGVRT-MMIRIXLSSA-N
• XLogP: 20.58
• TPSA: 390.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2034.47
LogP ≤ 5	20.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate;N-cyclopropyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(4-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one?

The IUPAC name of tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate;N-cyclopropyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(4-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one (CID 161017485) is tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate;N-cyclopropyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(4-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one.

What is the SMILES notation for tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate;N-cyclopropyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(4-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one?

The canonical SMILES for tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate;N-cyclopropyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(4-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one is CC(=O)/C=C/c1c[nH]c2ncc(-c3cc(C)nc(OC(C)C)c3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(=O)NC4CC4)cc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccnc(N4CCN(C)CC4)c3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(Cc3ccc(F)cc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(N3CC(CC(=O)OC(C)(C)C)C3)cc12.CCOCCN1CCN(c2cnc3[nH]cc(/C=C/C(C)=O)c3c2)CC1.

What is the InChIKey of tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate;N-cyclopropyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(4-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one?

The InChIKey is TXXMJONWPKGVRT-MMIRIXLSSA-N. The full InChI is InChI=1S/C21H23N5O.C21H19N3O2.C20H25N3O3.C20H21N3O2.C19H26N4O2.C18H15FN2O/c1-15(27)3-4-17-13-23-21-19(17)11-18(14-24-21)16-5-6-22-20(12-16)26-9-7-25(2)8-10-26;1-13(25)2-3-16-11-22-20-19(16)10-17(12-23-20)14-4-6-15(7-5-14)21(26)24-18-8-9-18;1-13(24)5-6-15-9-21-19-17(15)8-16(10-22-19)23-11-14(12-23)7-18(25)26-20(2,3)4;1-12(2)25-19-9-16(7-13(3)23-19)17-8-18-15(6-5-14(4)24)10-21-20(18)22-11-17;1-3-25-11-10-22-6-8-23(9-7-22)17-12-18-16(5-4-15(2)24)13-20-19(18)21-14-17;1-12(22)2-5-15-11-21-18-17(15)9-14(10-20-18)8-13-3-6-16(19)7-4-13/h3-6,11-14H,7-10H2,1-2H3,(H,23,24);2-7,10-12,18H,8-9H2,1H3,(H,22,23)(H,24,26);5-6,8-10,14H,7,11-12H2,1-4H3,(H,21,22);5-12H,1-4H3,(H,21,22);4-5,12-14H,3,6-11H2,1-2H3,(H,20,21);2-7,9-11H,8H2,1H3,(H,20,21)/b4-3+;3-2+;2*6-5+;5-4+;5-2+.

What are the key properties of tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate;N-cyclopropyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(4-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one?

tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate;N-cyclopropyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(4-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one has a molecular weight of 2034.47 g/mol, XLogP of 20.58, 30 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate;N-cyclopropyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(4-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one is sourced from PubChem (CID 161017485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).