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

C23H23F2N3O4 — CID 24968779

IUPAC(3E)-3-[4-[6-[2,3-dihydroxypropyl(methyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5,6-difluoro-1H-indol-2-one
SMILESCN(CC(O)CO)c1ccc(C2=C/C(=C3\C(=O)Nc4cc(F)c(F)cc43)OC2(C)C)cn1
InChIInChI=1S/C23H23F2N3O4/c1-23(2)15(12-4-5-20(26-9-12)28(3)10-13(30)11-29)7-19(32-23)21-14-6-16(24)17(25)8-18(14)27-22(21)31/h4-9,13,29-30H,10-11H2,1-3H3,(H,27,31)/b21-19+
InChIKeyGZXWDRLSCMFWFA-XUTLUUPISA-N
MW443.45 g/mol
LogP2.70
Rot. Bonds5

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

(3E)-3-[4-[6-[2,3-dihydroxypropyl(methyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5,6-difluoro-1H-indol-2-one (PubChem CID 24968779) has the molecular formula C23H23F2N3O4 and a molecular weight of 443.45 g/mol. Its IUPAC name is (3E)-3-[4-[6-[2,3-dihydroxypropyl(methyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5,6-difluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[4-[6-[2,3-dihydroxypropyl(methyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5,6-difluoro-1H-indol-2-one
PubChem CID24968779
Molecular FormulaC23H23F2N3O4
Molecular Weight443.45 g/mol
Exact Mass443.17
IUPAC Name(3E)-3-[4-[6-[2,3-dihydroxypropyl(methyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5,6-difluoro-1H-indol-2-one
SMILESCN(CC(O)CO)c1ccc(C2=C/C(=C3\C(=O)Nc4cc(F)c(F)cc43)OC2(C)C)cn1
InChIInChI=1S/C23H23F2N3O4/c1-23(2)15(12-4-5-20(26-9-12)28(3)10-13(30)11-29)7-19(32-23)21-14-6-16(24)17(25)8-18(14)27-22(21)31/h4-9,13,29-30H,10-11H2,1-3H3,(H,27,31)/b21-19+
InChIKeyGZXWDRLSCMFWFA-XUTLUUPISA-N
XLogP2.70
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 52.70
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]-5,6-difluoro-1H-indol-2-one?
The IUPAC name of (3E)-3-[4-[6-[2,3-dihydroxypropyl(methyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5,6-difluoro-1H-indol-2-one (CID 24968779) is (3E)-3-[4-[6-[2,3-dihydroxypropyl(methyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5,6-difluoro-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]-5,6-difluoro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[4-[6-[2,3-dihydroxypropyl(methyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5,6-difluoro-1H-indol-2-one is CN(CC(O)CO)c1ccc(C2=C/C(=C3\C(=O)Nc4cc(F)c(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]-5,6-difluoro-1H-indol-2-one?
The InChIKey is GZXWDRLSCMFWFA-XUTLUUPISA-N. The full InChI is InChI=1S/C23H23F2N3O4/c1-23(2)15(12-4-5-20(26-9-12)28(3)10-13(30)11-29)7-19(32-23)21-14-6-16(24)17(25)8-18(14)27-22(21)31/h4-9,13,29-30H,10-11H2,1-3H3,(H,27,31)/b21-19+.
What are the key properties of (3E)-3-[4-[6-[2,3-dihydroxypropyl(methyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5,6-difluoro-1H-indol-2-one?
(3E)-3-[4-[6-[2,3-dihydroxypropyl(methyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5,6-difluoro-1H-indol-2-one has a molecular weight of 443.45 g/mol, XLogP of 2.70, 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]-5,6-difluoro-1H-indol-2-one is sourced from PubChem (CID 24968779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).