(E)-4-[5-[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-hydroxy-2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-[(2R)-2-hydroxypropyl]-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;N-[(2S)-2-hydroxypropyl]-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide;[(2S)-1-[[4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]amino]propan-2-yl] acetate

C123H132N20O18 — CID 159818678

About (E)-4-[5-[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-hydroxy-2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-[(2R)-2-hydroxypropyl]-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;N-[(2S)-2-hydroxypropyl]-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide;[(2S)-1-[[4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]amino]propan-2-yl] acetate

(E)-4-[5-[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-hydroxy-2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-[(2R)-2-hydroxypropyl]-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;N-[(2S)-2-hydroxypropyl]-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide;[(2S)-1-[[4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]amino]propan-2-yl] acetate (PubChem CID 159818678) has the molecular formula C123H132N20O18 and a molecular weight of 2178.53 g/mol. Its IUPAC name is (E)-4-[5-[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-hydroxy-2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-[(2R)-2-hydroxypropyl]-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;N-[(2S)-2-hydroxypropyl]-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide;[(2S)-1-[[4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]amino]propan-2-yl] acetate.

Molecular Properties

• Compound Name: (E)-4-[5-[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-hydroxy-2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-[(2R)-2-hydroxypropyl]-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;N-[(2S)-2-hydroxypropyl]-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide;[(2S)-1-[[4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]amino]propan-2-yl] acetate
• PubChem CID: 159818678
• Molecular Formula: C123H132N20O18
• Molecular Weight: 2178.53 g/mol
• Exact Mass: 2177.00
• IUPAC Name: (E)-4-[5-[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-hydroxy-2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-[(2R)-2-hydroxypropyl]-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;N-[(2S)-2-hydroxypropyl]-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide;[(2S)-1-[[4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]amino]propan-2-yl] acetate
• SMILES: CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(=O)n(CC(C)(C)O)c3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(=O)NC[C@@H](C)O)cc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(=O)NC[C@H](C)O)nc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(=O)NC[C@H](C)OC(C)=O)cc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(OCC(C)(C)O)nc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(N3CCN(CC(C)(C)O)CC3)cc12
• InChI: InChI=1S/C23H23N3O4.C21H21N3O3.C20H20N4O3.2C20H21N3O3.C19H26N4O2/c1-14(27)4-5-19-12-24-22-21(19)10-20(13-25-22)17-6-8-18(9-7-17)23(29)26-11-15(2)30-16(3)28;1-13(25)3-4-17-11-22-20-19(17)9-18(12-23-20)15-5-7-16(8-6-15)21(27)24-10-14(2)26;1-12(25)3-4-15-10-22-19-17(15)7-16(11-23-19)14-5-6-18(21-9-14)20(27)24-8-13(2)26;1-13(24)4-5-15-10-22-19-17(15)8-16(11-23-19)14-6-7-18(21-9-14)26-12-20(2,3)25;1-13(24)4-5-14-9-21-19-17(14)8-16(10-22-19)15-6-7-18(25)23(11-15)12-20(2,3)26;1-14(24)4-5-15-11-20-18-17(15)10-16(12-21-18)23-8-6-22(7-9-23)13-19(2,3)25/h4-10,12-13,15H,11H2,1-3H3,(H,24,25)(H,26,29);3-9,11-12,14,26H,10H2,1-2H3,(H,22,23)(H,24,27);3-7,9-11,13,26H,8H2,1-2H3,(H,22,23)(H,24,27);4-11,25H,12H2,1-3H3,(H,22,23);4-11,26H,12H2,1-3H3,(H,21,22);4-5,10-12,25H,6-9,13H2,1-3H3,(H,20,21)/b5-4+;2*4-3+;3*5-4+/t15-;14-;13-;;;/m010.../s1
• InChIKey: NLYIXUGOELEWRC-HJGUMANZSA-N
• XLogP: 16.99
• TPSA: 552.74 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 29
• Rotatable Bonds: 35
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2178.53
LogP ≤ 5	16.99
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-hydroxy-2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-[(2R)-2-hydroxypropyl]-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;N-[(2S)-2-hydroxypropyl]-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide;[(2S)-1-[[4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]amino]propan-2-yl] acetate?

The IUPAC name of (E)-4-[5-[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-hydroxy-2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-[(2R)-2-hydroxypropyl]-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;N-[(2S)-2-hydroxypropyl]-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide;[(2S)-1-[[4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]amino]propan-2-yl] acetate (CID 159818678) is (E)-4-[5-[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-hydroxy-2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-[(2R)-2-hydroxypropyl]-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;N-[(2S)-2-hydroxypropyl]-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide;[(2S)-1-[[4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]amino]propan-2-yl] acetate.

What is the SMILES notation for (E)-4-[5-[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-hydroxy-2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-[(2R)-2-hydroxypropyl]-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;N-[(2S)-2-hydroxypropyl]-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide;[(2S)-1-[[4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]amino]propan-2-yl] acetate?

The canonical SMILES for (E)-4-[5-[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-hydroxy-2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-[(2R)-2-hydroxypropyl]-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;N-[(2S)-2-hydroxypropyl]-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide;[(2S)-1-[[4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]amino]propan-2-yl] acetate is CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(=O)n(CC(C)(C)O)c3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(=O)NC[C@@H](C)O)cc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(=O)NC[C@H](C)O)nc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(=O)NC[C@H](C)OC(C)=O)cc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(OCC(C)(C)O)nc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(N3CCN(CC(C)(C)O)CC3)cc12.

What is the InChIKey of (E)-4-[5-[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-hydroxy-2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-[(2R)-2-hydroxypropyl]-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;N-[(2S)-2-hydroxypropyl]-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide;[(2S)-1-[[4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]amino]propan-2-yl] acetate?

The InChIKey is NLYIXUGOELEWRC-HJGUMANZSA-N. The full InChI is InChI=1S/C23H23N3O4.C21H21N3O3.C20H20N4O3.2C20H21N3O3.C19H26N4O2/c1-14(27)4-5-19-12-24-22-21(19)10-20(13-25-22)17-6-8-18(9-7-17)23(29)26-11-15(2)30-16(3)28;1-13(25)3-4-17-11-22-20-19(17)9-18(12-23-20)15-5-7-16(8-6-15)21(27)24-10-14(2)26;1-12(25)3-4-15-10-22-19-17(15)7-16(11-23-19)14-5-6-18(21-9-14)20(27)24-8-13(2)26;1-13(24)4-5-15-10-22-19-17(15)8-16(11-23-19)14-6-7-18(21-9-14)26-12-20(2,3)25;1-13(24)4-5-14-9-21-19-17(14)8-16(10-22-19)15-6-7-18(25)23(11-15)12-20(2,3)26;1-14(24)4-5-15-11-20-18-17(15)10-16(12-21-18)23-8-6-22(7-9-23)13-19(2,3)25/h4-10,12-13,15H,11H2,1-3H3,(H,24,25)(H,26,29);3-9,11-12,14,26H,10H2,1-2H3,(H,22,23)(H,24,27);3-7,9-11,13,26H,8H2,1-2H3,(H,22,23)(H,24,27);4-11,25H,12H2,1-3H3,(H,22,23);4-11,26H,12H2,1-3H3,(H,21,22);4-5,10-12,25H,6-9,13H2,1-3H3,(H,20,21)/b5-4+;2*4-3+;3*5-4+/t15-;14-;13-;;;/m010.../s1.

What are the key properties of (E)-4-[5-[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-hydroxy-2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-[(2R)-2-hydroxypropyl]-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;N-[(2S)-2-hydroxypropyl]-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide;[(2S)-1-[[4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]amino]propan-2-yl] acetate?

(E)-4-[5-[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-hydroxy-2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-[(2R)-2-hydroxypropyl]-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;N-[(2S)-2-hydroxypropyl]-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide;[(2S)-1-[[4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]amino]propan-2-yl] acetate has a molecular weight of 2178.53 g/mol, XLogP of 16.99, 35 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[5-[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-hydroxy-2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-[(2R)-2-hydroxypropyl]-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;N-[(2S)-2-hydroxypropyl]-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide;[(2S)-1-[[4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]amino]propan-2-yl] acetate is sourced from PubChem (CID 159818678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).