(3E)-6-fluoro-3-[4-[2-[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one

C28H27FN4O3 — CID 24963455

IUPAC(3E)-6-fluoro-3-[4-[2-[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccnc(N(CCO)CCc2ccncc2)c1
InChIInChI=1S/C28H27FN4O3/c1-28(2)22(17-24(36-28)26-21-4-3-20(29)16-23(21)32-27(26)35)19-7-11-31-25(15-19)33(13-14-34)12-8-18-5-9-30-10-6-18/h3-7,9-11,15-17,34H,8,12-14H2,1-2H3,(H,32,35)/b26-24+
InChIKeyVBBBOLSJSATPCT-SHHOIMCASA-N
MW486.55 g/mol
LogP4.21
Rot. Bonds7

About (3E)-6-fluoro-3-[4-[2-[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one

(3E)-6-fluoro-3-[4-[2-[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (PubChem CID 24963455) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is (3E)-6-fluoro-3-[4-[2-[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-fluoro-3-[4-[2-[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
PubChem CID24963455
Molecular FormulaC28H27FN4O3
Molecular Weight486.55 g/mol
Exact Mass486.21
IUPAC Name(3E)-6-fluoro-3-[4-[2-[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccnc(N(CCO)CCc2ccncc2)c1
InChIInChI=1S/C28H27FN4O3/c1-28(2)22(17-24(36-28)26-21-4-3-20(29)16-23(21)32-27(26)35)19-7-11-31-25(15-19)33(13-14-34)12-8-18-5-9-30-10-6-18/h3-7,9-11,15-17,34H,8,12-14H2,1-2H3,(H,32,35)/b26-24+
InChIKeyVBBBOLSJSATPCT-SHHOIMCASA-N
XLogP4.21
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-fluoro-3-[4-[2-[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-fluoro-3-[4-[2-[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (CID 24963455) is (3E)-6-fluoro-3-[4-[2-[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-fluoro-3-[4-[2-[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-fluoro-3-[4-[2-[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is CC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccnc(N(CCO)CCc2ccncc2)c1.
What is the InChIKey of (3E)-6-fluoro-3-[4-[2-[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The InChIKey is VBBBOLSJSATPCT-SHHOIMCASA-N. The full InChI is InChI=1S/C28H27FN4O3/c1-28(2)22(17-24(36-28)26-21-4-3-20(29)16-23(21)32-27(26)35)19-7-11-31-25(15-19)33(13-14-34)12-8-18-5-9-30-10-6-18/h3-7,9-11,15-17,34H,8,12-14H2,1-2H3,(H,32,35)/b26-24+.
What are the key properties of (3E)-6-fluoro-3-[4-[2-[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
(3E)-6-fluoro-3-[4-[2-[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one has a molecular weight of 486.55 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-fluoro-3-[4-[2-[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is sourced from PubChem (CID 24963455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).