bis((E)-4-[5-(5-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one);(E)-4-[5-(6-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[5-(1-hydroxyethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;phenyl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate;propan-2-yl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate

C113H108N20O14 — CID 161324107

About bis((E)-4-[5-(5-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one);(E)-4-[5-(6-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[5-(1-hydroxyethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;phenyl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate;propan-2-yl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate

bis((E)-4-[5-(5-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one);(E)-4-[5-(6-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[5-(1-hydroxyethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;phenyl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate;propan-2-yl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate (PubChem CID 161324107) has the molecular formula C113H108N20O14 and a molecular weight of 1970.23 g/mol. Its IUPAC name is bis((E)-4-[5-(5-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one);(E)-4-[5-(6-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[5-(1-hydroxyethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;phenyl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate;propan-2-yl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: bis((E)-4-[5-(5-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one);(E)-4-[5-(6-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[5-(1-hydroxyethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;phenyl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate;propan-2-yl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
• PubChem CID: 161324107
• Molecular Formula: C113H108N20O14
• Molecular Weight: 1970.23 g/mol
• Exact Mass: 1968.84
• IUPAC Name: bis((E)-4-[5-(5-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one);(E)-4-[5-(6-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[5-(1-hydroxyethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;phenyl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate;propan-2-yl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
• SMILES: CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(C)=O)nc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3cncc(C(C)=O)c3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3cncc(C(C)=O)c3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3cncc(C(C)O)c3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(N3CCN(C(=O)OC(C)C)CC3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(N3CCN(C(=O)Oc4ccccc4)CC3)cc12
• InChI: InChI=1S/C22H22N4O3.C19H24N4O3.C18H17N3O2.3C18H15N3O2/c1-16(27)7-8-17-14-23-21-20(17)13-18(15-24-21)25-9-11-26(12-10-25)22(28)29-19-5-3-2-4-6-19;1-13(2)26-19(25)23-8-6-22(7-9-23)16-10-17-15(5-4-14(3)24)11-20-18(17)21-12-16;3*1-11(22)3-4-13-9-20-18-17(13)6-16(10-21-18)15-5-14(12(2)23)7-19-8-15;1-11(22)3-4-14-9-20-18-16(14)7-15(10-21-18)13-5-6-17(12(2)23)19-8-13/h2-8,13-15H,9-12H2,1H3,(H,23,24);4-5,10-13H,6-9H2,1-3H3,(H,20,21);3-10,12,23H,1-2H3,(H,20,21);3*3-10H,1-2H3,(H,20,21)/b8-7+;5-4+;4*4-3+
• InChIKey: VKNORIKAICPNDE-BWOSLBIXSA-N
• XLogP: 19.89
• TPSA: 463.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1970.23
LogP ≤ 5	19.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((E)-4-[5-(5-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one);(E)-4-[5-(6-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[5-(1-hydroxyethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;phenyl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate;propan-2-yl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?

The IUPAC name of bis((E)-4-[5-(5-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one);(E)-4-[5-(6-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[5-(1-hydroxyethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;phenyl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate;propan-2-yl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate (CID 161324107) is bis((E)-4-[5-(5-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one);(E)-4-[5-(6-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[5-(1-hydroxyethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;phenyl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate;propan-2-yl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate.

What is the SMILES notation for bis((E)-4-[5-(5-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one);(E)-4-[5-(6-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[5-(1-hydroxyethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;phenyl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate;propan-2-yl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?

The canonical SMILES for bis((E)-4-[5-(5-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one);(E)-4-[5-(6-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[5-(1-hydroxyethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;phenyl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate;propan-2-yl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate is CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(C)=O)nc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3cncc(C(C)=O)c3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3cncc(C(C)=O)c3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3cncc(C(C)O)c3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(N3CCN(C(=O)OC(C)C)CC3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(N3CCN(C(=O)Oc4ccccc4)CC3)cc12.

What is the InChIKey of bis((E)-4-[5-(5-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one);(E)-4-[5-(6-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[5-(1-hydroxyethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;phenyl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate;propan-2-yl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?

The InChIKey is VKNORIKAICPNDE-BWOSLBIXSA-N. The full InChI is InChI=1S/C22H22N4O3.C19H24N4O3.C18H17N3O2.3C18H15N3O2/c1-16(27)7-8-17-14-23-21-20(17)13-18(15-24-21)25-9-11-26(12-10-25)22(28)29-19-5-3-2-4-6-19;1-13(2)26-19(25)23-8-6-22(7-9-23)16-10-17-15(5-4-14(3)24)11-20-18(17)21-12-16;3*1-11(22)3-4-13-9-20-18-17(13)6-16(10-21-18)15-5-14(12(2)23)7-19-8-15;1-11(22)3-4-14-9-20-18-16(14)7-15(10-21-18)13-5-6-17(12(2)23)19-8-13/h2-8,13-15H,9-12H2,1H3,(H,23,24);4-5,10-13H,6-9H2,1-3H3,(H,20,21);3-10,12,23H,1-2H3,(H,20,21);3*3-10H,1-2H3,(H,20,21)/b8-7+;5-4+;4*4-3+.

What are the key properties of bis((E)-4-[5-(5-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one);(E)-4-[5-(6-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[5-(1-hydroxyethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;phenyl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate;propan-2-yl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?

bis((E)-4-[5-(5-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one);(E)-4-[5-(6-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[5-(1-hydroxyethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;phenyl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate;propan-2-yl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate has a molecular weight of 1970.23 g/mol, XLogP of 19.89, 24 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis((E)-4-[5-(5-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one);(E)-4-[5-(6-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[5-(1-hydroxyethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;phenyl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate;propan-2-yl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 161324107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).