1-[2-[[4-[4-(2,5-dihydropyrrole-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea

C33H31N7O4 — CID 68986000

About 1-[2-[[4-[4-(2,5-dihydropyrrole-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea

1-[2-[[4-[4-(2,5-dihydropyrrole-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea (PubChem CID 68986000) has the molecular formula C33H31N7O4 and a molecular weight of 589.66 g/mol. Its IUPAC name is 1-[2-[[4-[4-(2,5-dihydropyrrole-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea.

Molecular Properties

• Compound Name: 1-[2-[[4-[4-(2,5-dihydropyrrole-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
• PubChem CID: 68986000
• Molecular Formula: C33H31N7O4
• Molecular Weight: 589.66 g/mol
• Exact Mass: 589.24
• IUPAC Name: 1-[2-[[4-[4-(2,5-dihydropyrrole-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
• SMILES: Cn1cc(C=C2Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCC(C(=O)N4CC=CC4)CC3)ccnc21
• InChI: InChI=1S/C33H31N7O4/c1-38-20-22(29-26(8-12-35-31(29)38)39-15-9-21(10-16-39)32(42)40-13-2-3-14-40)17-28-30(41)25-18-23(6-7-27(25)44-28)36-33(43)37-24-5-4-11-34-19-24/h2-8,11-12,17-21H,9-10,13-16H2,1H3,(H2,36,37,43)
• InChIKey: YYEWGGLHCRNAHC-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.66
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[4-(2,5-dihydropyrrole-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?

The IUPAC name of 1-[2-[[4-[4-(2,5-dihydropyrrole-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea (CID 68986000) is 1-[2-[[4-[4-(2,5-dihydropyrrole-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea.

What is the SMILES notation for 1-[2-[[4-[4-(2,5-dihydropyrrole-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?

The canonical SMILES for 1-[2-[[4-[4-(2,5-dihydropyrrole-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea is Cn1cc(C=C2Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCC(C(=O)N4CC=CC4)CC3)ccnc21.

What is the InChIKey of 1-[2-[[4-[4-(2,5-dihydropyrrole-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?

The InChIKey is YYEWGGLHCRNAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O4/c1-38-20-22(29-26(8-12-35-31(29)38)39-15-9-21(10-16-39)32(42)40-13-2-3-14-40)17-28-30(41)25-18-23(6-7-27(25)44-28)36-33(43)37-24-5-4-11-34-19-24/h2-8,11-12,17-21H,9-10,13-16H2,1H3,(H2,36,37,43).

What are the key properties of 1-[2-[[4-[4-(2,5-dihydropyrrole-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?

1-[2-[[4-[4-(2,5-dihydropyrrole-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea has a molecular weight of 589.66 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-[4-(2,5-dihydropyrrole-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea is sourced from PubChem (CID 68986000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).