(3E)-6-fluoro-3-[4-[6-[2-[3-(2-hydroxyethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one

C28H32FN3O3 — CID 58926385

About (3E)-6-fluoro-3-[4-[6-[2-[3-(2-hydroxyethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one

(3E)-6-fluoro-3-[4-[6-[2-[3-(2-hydroxyethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (PubChem CID 58926385) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is (3E)-6-fluoro-3-[4-[6-[2-[3-(2-hydroxyethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.

Molecular Properties

• Compound Name: (3E)-6-fluoro-3-[4-[6-[2-[3-(2-hydroxyethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
• PubChem CID: 58926385
• Molecular Formula: C28H32FN3O3
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.24
• IUPAC Name: (3E)-6-fluoro-3-[4-[6-[2-[3-(2-hydroxyethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
• SMILES: CC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(CCN2CCCC(CCO)C2)nc1
• InChI: InChI=1S/C28H32FN3O3/c1-28(2)23(15-25(35-28)26-22-8-6-20(29)14-24(22)31-27(26)34)19-5-7-21(30-16-19)9-12-32-11-3-4-18(17-32)10-13-33/h5-8,14-16,18,33H,3-4,9-13,17H2,1-2H3,(H,31,34)/b26-25+
• InChIKey: YCIKBROBSQZBAA-OCEACIFDSA-N
• XLogP: 4.41
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-6-fluoro-3-[4-[6-[2-[3-(2-hydroxyethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?

The IUPAC name of (3E)-6-fluoro-3-[4-[6-[2-[3-(2-hydroxyethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (CID 58926385) is (3E)-6-fluoro-3-[4-[6-[2-[3-(2-hydroxyethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.

What is the SMILES notation for (3E)-6-fluoro-3-[4-[6-[2-[3-(2-hydroxyethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?

The canonical SMILES for (3E)-6-fluoro-3-[4-[6-[2-[3-(2-hydroxyethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is CC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(CCN2CCCC(CCO)C2)nc1.

What is the InChIKey of (3E)-6-fluoro-3-[4-[6-[2-[3-(2-hydroxyethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?

The InChIKey is YCIKBROBSQZBAA-OCEACIFDSA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-28(2)23(15-25(35-28)26-22-8-6-20(29)14-24(22)31-27(26)34)19-5-7-21(30-16-19)9-12-32-11-3-4-18(17-32)10-13-33/h5-8,14-16,18,33H,3-4,9-13,17H2,1-2H3,(H,31,34)/b26-25+.

What are the key properties of (3E)-6-fluoro-3-[4-[6-[2-[3-(2-hydroxyethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?

(3E)-6-fluoro-3-[4-[6-[2-[3-(2-hydroxyethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one has a molecular weight of 477.58 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-6-fluoro-3-[4-[6-[2-[3-(2-hydroxyethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is sourced from PubChem (CID 58926385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).