1-[2-[[4-(3,6-dihydro-2H-pyran-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea

C28H23N5O4 — CID 68984669

About 1-[2-[[4-(3,6-dihydro-2H-pyran-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea

1-[2-[[4-(3,6-dihydro-2H-pyran-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea (PubChem CID 68984669) has the molecular formula C28H23N5O4 and a molecular weight of 493.52 g/mol. Its IUPAC name is 1-[2-[[4-(3,6-dihydro-2H-pyran-4-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-(3,6-dihydro-2H-pyran-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
• PubChem CID: 68984669
• Molecular Formula: C28H23N5O4
• Molecular Weight: 493.52 g/mol
• Exact Mass: 493.18
• IUPAC Name: 1-[2-[[4-(3,6-dihydro-2H-pyran-4-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(C3=CCOCC3)ccnc21
• InChI: InChI=1S/C28H23N5O4/c1-33-16-18(25-21(6-10-30-27(25)33)17-7-11-36-12-8-17)13-24-26(34)22-14-19(4-5-23(22)37-24)31-28(35)32-20-3-2-9-29-15-20/h2-7,9-10,13-16H,8,11-12H2,1H3,(H2,31,32,35)
• InChIKey: VHRQWLYAVQVCOI-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(3,6-dihydro-2H-pyran-4-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-(3,6-dihydro-2H-pyran-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea (CID 68984669) is 1-[2-[[4-(3,6-dihydro-2H-pyran-4-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-(3,6-dihydro-2H-pyran-4-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-(3,6-dihydro-2H-pyran-4-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(C3=CCOCC3)ccnc21.

What is the InChIKey of 1-[2-[[4-(3,6-dihydro-2H-pyran-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?

The InChIKey is VHRQWLYAVQVCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O4/c1-33-16-18(25-21(6-10-30-27(25)33)17-7-11-36-12-8-17)13-24-26(34)22-14-19(4-5-23(22)37-24)31-28(35)32-20-3-2-9-29-15-20/h2-7,9-10,13-16H,8,11-12H2,1H3,(H2,31,32,35).

What are the key properties of 1-[2-[[4-(3,6-dihydro-2H-pyran-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?

1-[2-[[4-(3,6-dihydro-2H-pyran-4-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 493.52 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-(3,6-dihydro-2H-pyran-4-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 68984669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).