3-(5-chloro-1-piperidin-4-ylindol-3-yl)-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione

C25H19ClFN3O3 — CID 69372814

IUPAC3-(5-chloro-1-piperidin-4-ylindol-3-yl)-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2c(F)ccc3ccoc23)=C1c1cn(C2CCNCC2)c2ccc(Cl)cc12
InChIInChI=1S/C25H19ClFN3O3/c26-14-2-4-19-16(11-14)17(12-30(19)15-5-8-28-9-6-15)20-22(25(32)29-24(20)31)21-18(27)3-1-13-7-10-33-23(13)21/h1-4,7,10-12,15,28H,5-6,8-9H2,(H,29,31,32)
InChIKeyZCIBBEJGQFEHHK-UHFFFAOYSA-N
MW463.90 g/mol
LogP4.67
Rot. Bonds3

About 3-(5-chloro-1-piperidin-4-ylindol-3-yl)-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione

3-(5-chloro-1-piperidin-4-ylindol-3-yl)-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione (PubChem CID 69372814) has the molecular formula C25H19ClFN3O3 and a molecular weight of 463.90 g/mol. Its IUPAC name is 3-(5-chloro-1-piperidin-4-ylindol-3-yl)-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-chloro-1-piperidin-4-ylindol-3-yl)-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione
PubChem CID69372814
Molecular FormulaC25H19ClFN3O3
Molecular Weight463.90 g/mol
Exact Mass463.11
IUPAC Name3-(5-chloro-1-piperidin-4-ylindol-3-yl)-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2c(F)ccc3ccoc23)=C1c1cn(C2CCNCC2)c2ccc(Cl)cc12
InChIInChI=1S/C25H19ClFN3O3/c26-14-2-4-19-16(11-14)17(12-30(19)15-5-8-28-9-6-15)20-22(25(32)29-24(20)31)21-18(27)3-1-13-7-10-33-23(13)21/h1-4,7,10-12,15,28H,5-6,8-9H2,(H,29,31,32)
InChIKeyZCIBBEJGQFEHHK-UHFFFAOYSA-N
XLogP4.67
TPSA76.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzofuran-3-yl)-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327664
3-(1-Benzofuran-3-yl)-4-(5-fluoro-1-methylindol-3-yl)pyrrole-2,5-dione
CID 16741551
3-(5-methoxybenzofuran-7-yl)-4-(1-(2-(4-methylpiperazin-1-yl)ethyl)-1H-indol-3-yl)-1H-pyrrole-2,5-dione
CID 44219658
3-(6-Chloro-5-fluoro-1-methyl-1H-indol-3-yl)-4-(6-hydroxymethylbenzofuran-3-yl)pyrrole-2,5-dione
CID 44582684
3-Benzofuran-3-yl-4-(7-methoxymethyl-1-methyl-1H-indol-3-yl)pyrrole-2,5-dione
CID 44582838
3-(1-Benzofuran-3-yl)-4-[10-(2-pyridin-4-ylacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione
CID 71733739
3-(1-(2-(5-fluorobenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11164277
3-(1-(2-(6-chlorobenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11164783
3-(1-(2-(5-chlorobenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-6-fluoro-1H-indole
CID 11200271
3-(1-(2-(benzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-5-fluoro-1H-indole
CID 11245340
3-(1-(2-(6-chlorobenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-5-fluoro-1H-indole
CID 11246424
3-(1-(2-(5-chlorobenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-5-fluoro-1H-indole
CID 11292359

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-piperidin-4-ylindol-3-yl)-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(5-chloro-1-piperidin-4-ylindol-3-yl)-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione (CID 69372814) is 3-(5-chloro-1-piperidin-4-ylindol-3-yl)-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-chloro-1-piperidin-4-ylindol-3-yl)-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(5-chloro-1-piperidin-4-ylindol-3-yl)-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione is O=C1NC(=O)C(c2c(F)ccc3ccoc23)=C1c1cn(C2CCNCC2)c2ccc(Cl)cc12.
What is the InChIKey of 3-(5-chloro-1-piperidin-4-ylindol-3-yl)-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione?
The InChIKey is ZCIBBEJGQFEHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN3O3/c26-14-2-4-19-16(11-14)17(12-30(19)15-5-8-28-9-6-15)20-22(25(32)29-24(20)31)21-18(27)3-1-13-7-10-33-23(13)21/h1-4,7,10-12,15,28H,5-6,8-9H2,(H,29,31,32).
What are the key properties of 3-(5-chloro-1-piperidin-4-ylindol-3-yl)-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione?
3-(5-chloro-1-piperidin-4-ylindol-3-yl)-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione has a molecular weight of 463.90 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-piperidin-4-ylindol-3-yl)-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione is sourced from PubChem (CID 69372814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).