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

C23H24FN3O4 — CID 24968776

IUPAC(3E)-3-[4-[6-[2,3-dihydroxypropyl(methyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
SMILESCN(CC(O)CO)c1ccc(C2=C/C(=C3\C(=O)Nc4ccc(F)cc43)OC2(C)C)cn1
InChIInChI=1S/C23H24FN3O4/c1-23(2)17(13-4-7-20(25-10-13)27(3)11-15(29)12-28)9-19(31-23)21-16-8-14(24)5-6-18(16)26-22(21)30/h4-10,15,28-29H,11-12H2,1-3H3,(H,26,30)/b21-19+
InChIKeyDWEAEBHPWLIQDH-XUTLUUPISA-N
MW425.46 g/mol
LogP2.57
Rot. Bonds5

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

(3E)-3-[4-[6-[2,3-dihydroxypropyl(methyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one (PubChem CID 24968776) has the molecular formula C23H24FN3O4 and a molecular weight of 425.46 g/mol. Its IUPAC name is (3E)-3-[4-[6-[2,3-dihydroxypropyl(methyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[4-[6-[2,3-dihydroxypropyl(methyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
PubChem CID24968776
Molecular FormulaC23H24FN3O4
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC Name(3E)-3-[4-[6-[2,3-dihydroxypropyl(methyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
SMILESCN(CC(O)CO)c1ccc(C2=C/C(=C3\C(=O)Nc4ccc(F)cc43)OC2(C)C)cn1
InChIInChI=1S/C23H24FN3O4/c1-23(2)17(13-4-7-20(25-10-13)27(3)11-15(29)12-28)9-19(31-23)21-16-8-14(24)5-6-18(16)26-22(21)30/h4-10,15,28-29H,11-12H2,1-3H3,(H,26,30)/b21-19+
InChIKeyDWEAEBHPWLIQDH-XUTLUUPISA-N
XLogP2.57
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.57
H-Bond Donors ≤ 53
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)-3-[4-[6-[2,3-dihydroxypropyl(methyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one?
The IUPAC name of (3E)-3-[4-[6-[2,3-dihydroxypropyl(methyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one (CID 24968776) is (3E)-3-[4-[6-[2,3-dihydroxypropyl(methyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[4-[6-[2,3-dihydroxypropyl(methyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[4-[6-[2,3-dihydroxypropyl(methyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one is CN(CC(O)CO)c1ccc(C2=C/C(=C3\C(=O)Nc4ccc(F)cc43)OC2(C)C)cn1.
What is the InChIKey of (3E)-3-[4-[6-[2,3-dihydroxypropyl(methyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is DWEAEBHPWLIQDH-XUTLUUPISA-N. The full InChI is InChI=1S/C23H24FN3O4/c1-23(2)17(13-4-7-20(25-10-13)27(3)11-15(29)12-28)9-19(31-23)21-16-8-14(24)5-6-18(16)26-22(21)30/h4-10,15,28-29H,11-12H2,1-3H3,(H,26,30)/b21-19+.
What are the key properties of (3E)-3-[4-[6-[2,3-dihydroxypropyl(methyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one?
(3E)-3-[4-[6-[2,3-dihydroxypropyl(methyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 425.46 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[4-[6-[2,3-dihydroxypropyl(methyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 24968776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).