(E)-4-[5-(3-tert-butyl-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-cyclopentyloxy-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3,5-ditert-butylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one

C141H137F3N18O10 — CID 160912225

About (E)-4-[5-(3-tert-butyl-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-cyclopentyloxy-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3,5-ditert-butylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one

(E)-4-[5-(3-tert-butyl-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-cyclopentyloxy-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3,5-ditert-butylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one (PubChem CID 160912225) has the molecular formula C141H137F3N18O10 and a molecular weight of 2300.76 g/mol. Its IUPAC name is (E)-4-[5-(3-tert-butyl-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-cyclopentyloxy-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3,5-ditert-butylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-4-[5-(3-tert-butyl-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-cyclopentyloxy-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3,5-ditert-butylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one
• PubChem CID: 160912225
• Molecular Formula: C141H137F3N18O10
• Molecular Weight: 2300.76 g/mol
• Exact Mass: 2299.07
• IUPAC Name: (E)-4-[5-(3-tert-butyl-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-cyclopentyloxy-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3,5-ditert-butylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one
• SMILES: CC(=O)/C=C/c1c[nH]c2ncc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3cc(C)cc(C(C)(C)C)c3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3cc(C)cc(C(F)(F)F)c3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(OC(C)C)nc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccncc3)cc12.COc1cc(OC2CCCC2)cc(-c2cnc3[nH]cc(/C=C/C(C)=O)c3c2)c1.[C-]#[N+]c1ccc(-c2cnc3[nH]cc(/C=C/C(C)=O)c3c2)cn1
• InChI: InChI=1S/C25H30N2O.C23H24N2O3.C22H24N2O.C19H15F3N2O.C19H19N3O2.C17H12N4O.C16H13N3O/c1-16(28)8-9-17-14-26-23-22(17)12-19(15-27-23)18-10-20(24(2,3)4)13-21(11-18)25(5,6)7;1-15(26)7-8-16-13-24-23-22(16)11-18(14-25-23)17-9-20(27-2)12-21(10-17)28-19-5-3-4-6-19;1-14-8-17(10-19(9-14)22(3,4)5)18-11-20-16(7-6-15(2)25)12-23-21(20)24-13-18;1-11-5-14(7-16(6-11)19(20,21)22)15-8-17-13(4-3-12(2)25)9-23-18(17)24-10-15;1-12(2)24-18-7-6-14(9-20-18)16-8-17-15(5-4-13(3)23)10-21-19(17)22-11-16;1-11(22)3-4-13-9-20-17-15(13)7-14(10-21-17)12-5-6-16(18-2)19-8-12;1-11(20)2-3-13-9-18-16-15(13)8-14(10-19-16)12-4-6-17-7-5-12/h8-15H,1-7H3,(H,26,27);7-14,19H,3-6H2,1-2H3,(H,24,25);6-13H,1-5H3,(H,23,24);3-10H,1-2H3,(H,23,24);4-12H,1-3H3,(H,21,22);3-10H,1H3,(H,20,21);2-10H,1H3,(H,18,19)/b9-8+;8-7+;7-6+;4-3+;5-4+;4-3+;3-2+
• InChIKey: SQYCSLGNYWUZQM-LLHAUYHBSA-N
• XLogP: 33.21
• TPSA: 390.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2300.76
LogP ≤ 5	33.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-(3-tert-butyl-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-cyclopentyloxy-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3,5-ditert-butylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one?

The IUPAC name of (E)-4-[5-(3-tert-butyl-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-cyclopentyloxy-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3,5-ditert-butylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one (CID 160912225) is (E)-4-[5-(3-tert-butyl-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-cyclopentyloxy-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3,5-ditert-butylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one.

What is the SMILES notation for (E)-4-[5-(3-tert-butyl-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-cyclopentyloxy-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3,5-ditert-butylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one?

The canonical SMILES for (E)-4-[5-(3-tert-butyl-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-cyclopentyloxy-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3,5-ditert-butylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one is CC(=O)/C=C/c1c[nH]c2ncc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3cc(C)cc(C(C)(C)C)c3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3cc(C)cc(C(F)(F)F)c3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(OC(C)C)nc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccncc3)cc12.COc1cc(OC2CCCC2)cc(-c2cnc3[nH]cc(/C=C/C(C)=O)c3c2)c1.[C-]#[N+]c1ccc(-c2cnc3[nH]cc(/C=C/C(C)=O)c3c2)cn1.

What is the InChIKey of (E)-4-[5-(3-tert-butyl-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-cyclopentyloxy-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3,5-ditert-butylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one?

The InChIKey is SQYCSLGNYWUZQM-LLHAUYHBSA-N. The full InChI is InChI=1S/C25H30N2O.C23H24N2O3.C22H24N2O.C19H15F3N2O.C19H19N3O2.C17H12N4O.C16H13N3O/c1-16(28)8-9-17-14-26-23-22(17)12-19(15-27-23)18-10-20(24(2,3)4)13-21(11-18)25(5,6)7;1-15(26)7-8-16-13-24-23-22(16)11-18(14-25-23)17-9-20(27-2)12-21(10-17)28-19-5-3-4-6-19;1-14-8-17(10-19(9-14)22(3,4)5)18-11-20-16(7-6-15(2)25)12-23-21(20)24-13-18;1-11-5-14(7-16(6-11)19(20,21)22)15-8-17-13(4-3-12(2)25)9-23-18(17)24-10-15;1-12(2)24-18-7-6-14(9-20-18)16-8-17-15(5-4-13(3)23)10-21-19(17)22-11-16;1-11(22)3-4-13-9-20-17-15(13)7-14(10-21-17)12-5-6-16(18-2)19-8-12;1-11(20)2-3-13-9-18-16-15(13)8-14(10-19-16)12-4-6-17-7-5-12/h8-15H,1-7H3,(H,26,27);7-14,19H,3-6H2,1-2H3,(H,24,25);6-13H,1-5H3,(H,23,24);3-10H,1-2H3,(H,23,24);4-12H,1-3H3,(H,21,22);3-10H,1H3,(H,20,21);2-10H,1H3,(H,18,19)/b9-8+;8-7+;7-6+;4-3+;5-4+;4-3+;3-2+.

What are the key properties of (E)-4-[5-(3-tert-butyl-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-cyclopentyloxy-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3,5-ditert-butylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one?

(E)-4-[5-(3-tert-butyl-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-cyclopentyloxy-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3,5-ditert-butylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one has a molecular weight of 2300.76 g/mol, XLogP of 33.21, 26 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[5-(3-tert-butyl-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3-cyclopentyloxy-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(3,5-ditert-butylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-2-one is sourced from PubChem (CID 160912225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).