(3E)-5-fluoro-3-[2-[3-[2-methoxyethyl(methyl)amino]propyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one

C22H24FN3O3 — CID 24860694

IUPAC(3E)-5-fluoro-3-[2-[3-[2-methoxyethyl(methyl)amino]propyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one
SMILESCOCCN(C)CCCc1ccc2c(n1)CO/C2=C1/C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C22H24FN3O3/c1-26(10-11-28-2)9-3-4-15-6-7-16-19(24-15)13-29-21(16)20-17-12-14(23)5-8-18(17)25-22(20)27/h5-8,12H,3-4,9-11,13H2,1-2H3,(H,25,27)/b21-20+
InChIKeyXCROCLKLDGCFPH-QZQOTICOSA-N
MW397.45 g/mol
LogP3.08
Rot. Bonds7

About (3E)-5-fluoro-3-[2-[3-[2-methoxyethyl(methyl)amino]propyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one

(3E)-5-fluoro-3-[2-[3-[2-methoxyethyl(methyl)amino]propyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one (PubChem CID 24860694) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is (3E)-5-fluoro-3-[2-[3-[2-methoxyethyl(methyl)amino]propyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-fluoro-3-[2-[3-[2-methoxyethyl(methyl)amino]propyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one
PubChem CID24860694
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name(3E)-5-fluoro-3-[2-[3-[2-methoxyethyl(methyl)amino]propyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one
SMILESCOCCN(C)CCCc1ccc2c(n1)CO/C2=C1/C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C22H24FN3O3/c1-26(10-11-28-2)9-3-4-15-6-7-16-19(24-15)13-29-21(16)20-17-12-14(23)5-8-18(17)25-22(20)27/h5-8,12H,3-4,9-11,13H2,1-2H3,(H,25,27)/b21-20+
InChIKeyXCROCLKLDGCFPH-QZQOTICOSA-N
XLogP3.08
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-5-fluoro-3-[2-[3-[2-methoxyethyl(methyl)amino]propyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-fluoro-3-[2-[3-[2-methoxyethyl(methyl)amino]propyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one (CID 24860694) is (3E)-5-fluoro-3-[2-[3-[2-methoxyethyl(methyl)amino]propyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-fluoro-3-[2-[3-[2-methoxyethyl(methyl)amino]propyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-fluoro-3-[2-[3-[2-methoxyethyl(methyl)amino]propyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one is COCCN(C)CCCc1ccc2c(n1)CO/C2=C1/C(=O)Nc2ccc(F)cc21.
What is the InChIKey of (3E)-5-fluoro-3-[2-[3-[2-methoxyethyl(methyl)amino]propyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one?
The InChIKey is XCROCLKLDGCFPH-QZQOTICOSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-26(10-11-28-2)9-3-4-15-6-7-16-19(24-15)13-29-21(16)20-17-12-14(23)5-8-18(17)25-22(20)27/h5-8,12H,3-4,9-11,13H2,1-2H3,(H,25,27)/b21-20+.
What are the key properties of (3E)-5-fluoro-3-[2-[3-[2-methoxyethyl(methyl)amino]propyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one?
(3E)-5-fluoro-3-[2-[3-[2-methoxyethyl(methyl)amino]propyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one has a molecular weight of 397.45 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-fluoro-3-[2-[3-[2-methoxyethyl(methyl)amino]propyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one is sourced from PubChem (CID 24860694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).