3-[1-(1-benzylpiperidin-3-yl)indol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione

C32H26FN3O3 — CID 69400211

IUPAC3-[1-(1-benzylpiperidin-3-yl)indol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2c(F)ccc3ccoc23)=C1c1cn(C2CCCN(Cc3ccccc3)C2)c2ccccc12
InChIInChI=1S/C32H26FN3O3/c33-25-13-12-21-14-16-39-30(21)28(25)29-27(31(37)34-32(29)38)24-19-36(26-11-5-4-10-23(24)26)22-9-6-15-35(18-22)17-20-7-2-1-3-8-20/h1-5,7-8,10-14,16,19,22H,6,9,15,17-18H2,(H,34,37,38)
InChIKeyPIXSQMCKAYXFIU-UHFFFAOYSA-N
MW519.58 g/mol
LogP5.93
Rot. Bonds5

About 3-[1-(1-benzylpiperidin-3-yl)indol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione

3-[1-(1-benzylpiperidin-3-yl)indol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione (PubChem CID 69400211) has the molecular formula C32H26FN3O3 and a molecular weight of 519.58 g/mol. Its IUPAC name is 3-[1-(1-benzylpiperidin-3-yl)indol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(1-benzylpiperidin-3-yl)indol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione
PubChem CID69400211
Molecular FormulaC32H26FN3O3
Molecular Weight519.58 g/mol
Exact Mass519.20
IUPAC Name3-[1-(1-benzylpiperidin-3-yl)indol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2c(F)ccc3ccoc23)=C1c1cn(C2CCCN(Cc3ccccc3)C2)c2ccccc12
InChIInChI=1S/C32H26FN3O3/c33-25-13-12-21-14-16-39-30(21)28(25)29-27(31(37)34-32(29)38)24-19-36(26-11-5-4-10-23(24)26)22-9-6-15-35(18-22)17-20-7-2-1-3-8-20/h1-5,7-8,10-14,16,19,22H,6,9,15,17-18H2,(H,34,37,38)
InChIKeyPIXSQMCKAYXFIU-UHFFFAOYSA-N
XLogP5.93
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 55.93
H-Bond Donors ≤ 51
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-[1-(1-benzylpiperidin-3-yl)indol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-(1-benzylpiperidin-3-yl)indol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione (CID 69400211) is 3-[1-(1-benzylpiperidin-3-yl)indol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(1-benzylpiperidin-3-yl)indol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-(1-benzylpiperidin-3-yl)indol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione is O=C1NC(=O)C(c2c(F)ccc3ccoc23)=C1c1cn(C2CCCN(Cc3ccccc3)C2)c2ccccc12.
What is the InChIKey of 3-[1-(1-benzylpiperidin-3-yl)indol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione?
The InChIKey is PIXSQMCKAYXFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN3O3/c33-25-13-12-21-14-16-39-30(21)28(25)29-27(31(37)34-32(29)38)24-19-36(26-11-5-4-10-23(24)26)22-9-6-15-35(18-22)17-20-7-2-1-3-8-20/h1-5,7-8,10-14,16,19,22H,6,9,15,17-18H2,(H,34,37,38).
What are the key properties of 3-[1-(1-benzylpiperidin-3-yl)indol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione?
3-[1-(1-benzylpiperidin-3-yl)indol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione has a molecular weight of 519.58 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-benzylpiperidin-3-yl)indol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione is sourced from PubChem (CID 69400211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).