3-[5-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione

C28H26F2N4O3 — CID 22409463

IUPAC3-[5-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CC(O)CN3CCCCC3)c3ccc(F)cc23)=C1c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C28H26F2N4O3/c29-16-4-6-23-19(10-16)21(12-31-23)25-26(28(37)32-27(25)36)22-15-34(24-7-5-17(30)11-20(22)24)14-18(35)13-33-8-2-1-3-9-33/h4-7,10-12,15,18,31,35H,1-3,8-9,13-14H2,(H,32,36,37)
InChIKeySAMJUECYLWNMEQ-UHFFFAOYSA-N
MW504.54 g/mol
LogP3.81
Rot. Bonds6

About 3-[5-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione

3-[5-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 22409463) has the molecular formula C28H26F2N4O3 and a molecular weight of 504.54 g/mol. Its IUPAC name is 3-[5-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[5-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID22409463
Molecular FormulaC28H26F2N4O3
Molecular Weight504.54 g/mol
Exact Mass504.20
IUPAC Name3-[5-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CC(O)CN3CCCCC3)c3ccc(F)cc23)=C1c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C28H26F2N4O3/c29-16-4-6-23-19(10-16)21(12-31-23)25-26(28(37)32-27(25)36)22-15-34(24-7-5-17(30)11-20(22)24)14-18(35)13-33-8-2-1-3-9-33/h4-7,10-12,15,18,31,35H,1-3,8-9,13-14H2,(H,32,36,37)
InChIKeySAMJUECYLWNMEQ-UHFFFAOYSA-N
XLogP3.81
TPSA90.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[5-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione (CID 22409463) is 3-[5-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[5-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[5-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione is O=C1NC(=O)C(c2cn(CC(O)CN3CCCCC3)c3ccc(F)cc23)=C1c1c[nH]c2ccc(F)cc12.
What is the InChIKey of 3-[5-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is SAMJUECYLWNMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O3/c29-16-4-6-23-19(10-16)21(12-31-23)25-26(28(37)32-27(25)36)22-15-34(24-7-5-17(30)11-20(22)24)14-18(35)13-33-8-2-1-3-9-33/h4-7,10-12,15,18,31,35H,1-3,8-9,13-14H2,(H,32,36,37).
What are the key properties of 3-[5-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione?
3-[5-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 504.54 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22409463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).