3-(1,2-benzoxazol-3-yl)-4-[6-fluoro-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione

C26H23FN4O4 — CID 102219362

IUPAC3-(1,2-benzoxazol-3-yl)-4-[6-fluoro-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCN3CCOCC3)c3cc(F)ccc23)=C1c1noc2ccccc12
InChIInChI=1S/C26H23FN4O4/c27-16-6-7-17-19(15-31(20(17)14-16)9-3-8-30-10-12-34-13-11-30)22-23(26(33)28-25(22)32)24-18-4-1-2-5-21(18)35-29-24/h1-2,4-7,14-15H,3,8-13H2,(H,28,32,33)
InChIKeyNIYAFHYOIYHMNM-UHFFFAOYSA-N
MW474.49 g/mol
LogP3.21
Rot. Bonds6

About 3-(1,2-benzoxazol-3-yl)-4-[6-fluoro-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione

3-(1,2-benzoxazol-3-yl)-4-[6-fluoro-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione (PubChem CID 102219362) has the molecular formula C26H23FN4O4 and a molecular weight of 474.49 g/mol. Its IUPAC name is 3-(1,2-benzoxazol-3-yl)-4-[6-fluoro-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,2-benzoxazol-3-yl)-4-[6-fluoro-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione
PubChem CID102219362
Molecular FormulaC26H23FN4O4
Molecular Weight474.49 g/mol
Exact Mass474.17
IUPAC Name3-(1,2-benzoxazol-3-yl)-4-[6-fluoro-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCN3CCOCC3)c3cc(F)ccc23)=C1c1noc2ccccc12
InChIInChI=1S/C26H23FN4O4/c27-16-6-7-17-19(15-31(20(17)14-16)9-3-8-30-10-12-34-13-11-30)22-23(26(33)28-25(22)32)24-18-4-1-2-5-21(18)35-29-24/h1-2,4-7,14-15H,3,8-13H2,(H,28,32,33)
InChIKeyNIYAFHYOIYHMNM-UHFFFAOYSA-N
XLogP3.21
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-3-[1-[3-(5-fluoro-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 141745660
3-(1,2-benzoxazol-3-yl)-4-[1-[2-(2H-imidazol-2-yl)ethyl]indol-3-yl]pyrrole-2,5-dione
CID 137645628
3-(1-Benzofuran-3-yl)-4-[5-fluoro-1-(2-methoxyethyl)indol-3-yl]pyrrole-2,5-dione
CID 71734933
3-(1-Benzofuran-3-yl)-4-[5,6-difluoro-1-(2-methoxyethyl)indol-3-yl]pyrrole-2,5-dione
CID 71734935
N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide
CID 25206538
N-(3,4-Difluorobenzyl)-6-(3,5-dimethylisoxazol-4-yl)-2-isopropyl-1-(pyridin-2-ylmethyl)-1H-indole-3-carboxamide
CID 59762407
N-(2-(1H-indol-3-yl)ethyl)-2-(5-(4-fluorophenyl)isoxazol-3-yl)acetamide
CID 16878904
3-(1,2-Benzoxazol-3-yl)-1-pyridin-3-ylpyrrolidine-2,5-dione
CID 118708194
3-(1,2-Benzoxazol-3-yl)-1-pyridin-4-ylpyrrolidine-2,5-dione
CID 118708195
2-[1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-N-(3-methyl-1,2-oxazol-5-yl)-2-oxoacetamide
CID 42624803
N-(2-(1H-indol-3-yl)ethyl)-2-(5-phenylisoxazol-3-yl)acetamide
CID 42589878
N-[(3R*,4R*)-1-(1,2-benzisoxazol-3-ylacetyl)-3-hydroxypiperidin-4-yl]nicotinamide
CID 70763168

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-benzoxazol-3-yl)-4-[6-fluoro-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(1,2-benzoxazol-3-yl)-4-[6-fluoro-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione (CID 102219362) is 3-(1,2-benzoxazol-3-yl)-4-[6-fluoro-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,2-benzoxazol-3-yl)-4-[6-fluoro-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(1,2-benzoxazol-3-yl)-4-[6-fluoro-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione is O=C1NC(=O)C(c2cn(CCCN3CCOCC3)c3cc(F)ccc23)=C1c1noc2ccccc12.
What is the InChIKey of 3-(1,2-benzoxazol-3-yl)-4-[6-fluoro-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione?
The InChIKey is NIYAFHYOIYHMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4/c27-16-6-7-17-19(15-31(20(17)14-16)9-3-8-30-10-12-34-13-11-30)22-23(26(33)28-25(22)32)24-18-4-1-2-5-21(18)35-29-24/h1-2,4-7,14-15H,3,8-13H2,(H,28,32,33).
What are the key properties of 3-(1,2-benzoxazol-3-yl)-4-[6-fluoro-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione?
3-(1,2-benzoxazol-3-yl)-4-[6-fluoro-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione has a molecular weight of 474.49 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-benzoxazol-3-yl)-4-[6-fluoro-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 102219362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).