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

C28H27FN4O3 — CID 22409339

IUPAC3-[5-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CC(O)CN3CCCCC3)c3ccc(F)cc23)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C28H27FN4O3/c29-17-8-9-24-20(12-17)22(16-33(24)15-18(34)14-32-10-4-1-5-11-32)26-25(27(35)31-28(26)36)21-13-30-23-7-3-2-6-19(21)23/h2-3,6-9,12-13,16,18,30,34H,1,4-5,10-11,14-15H2,(H,31,35,36)
InChIKeyUTZKQZCTEKLIJC-UHFFFAOYSA-N
MW486.55 g/mol
LogP3.68
Rot. Bonds6

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

3-[5-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 22409339) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is 3-[5-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(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-(1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID22409339
Molecular FormulaC28H27FN4O3
Molecular Weight486.55 g/mol
Exact Mass486.21
IUPAC Name3-[5-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CC(O)CN3CCCCC3)c3ccc(F)cc23)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C28H27FN4O3/c29-17-8-9-24-20(12-17)22(16-33(24)15-18(34)14-32-10-4-1-5-11-32)26-25(27(35)31-28(26)36)21-13-30-23-7-3-2-6-19(21)23/h2-3,6-9,12-13,16,18,30,34H,1,4-5,10-11,14-15H2,(H,31,35,36)
InChIKeyUTZKQZCTEKLIJC-UHFFFAOYSA-N
XLogP3.68
TPSA90.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 53.68
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-(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-(1H-indol-3-yl)pyrrole-2,5-dione (CID 22409339) is 3-[5-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(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-(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-(1H-indol-3-yl)pyrrole-2,5-dione is O=C1NC(=O)C(c2cn(CC(O)CN3CCCCC3)c3ccc(F)cc23)=C1c1c[nH]c2ccccc12.
What is the InChIKey of 3-[5-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is UTZKQZCTEKLIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3/c29-17-8-9-24-20(12-17)22(16-33(24)15-18(34)14-32-10-4-1-5-11-32)26-25(27(35)31-28(26)36)21-13-30-23-7-3-2-6-19(21)23/h2-3,6-9,12-13,16,18,30,34H,1,4-5,10-11,14-15H2,(H,31,35,36).
What are the key properties of 3-[5-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
3-[5-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 486.55 g/mol, XLogP of 3.68, 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-(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22409339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).