[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(5-nitrofuran-2-yl)methanone

C25H22FN3O4 — CID 44522191

IUPAC[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCC(c2cn(Cc3cccc(F)c3)c3ccccc23)CC1
InChIInChI=1S/C25H22FN3O4/c26-19-5-3-4-17(14-19)15-28-16-21(20-6-1-2-7-22(20)28)18-10-12-27(13-11-18)25(30)23-8-9-24(33-23)29(31)32/h1-9,14,16,18H,10-13,15H2
InChIKeyXEBWCYPFDSHEBH-UHFFFAOYSA-N
MW447.47 g/mol
LogP5.35
Rot. Bonds5

About [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(5-nitrofuran-2-yl)methanone

[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 44522191) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
PubChem CID44522191
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC Name[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCC(c2cn(Cc3cccc(F)c3)c3ccccc23)CC1
InChIInChI=1S/C25H22FN3O4/c26-19-5-3-4-17(14-19)15-28-16-21(20-6-1-2-7-22(20)28)18-10-12-27(13-11-18)25(30)23-8-9-24(33-23)29(31)32/h1-9,14,16,18H,10-13,15H2
InChIKeyXEBWCYPFDSHEBH-UHFFFAOYSA-N
XLogP5.35
TPSA81.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.47
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(5-nitrofuran-2-yl)methanone?
The IUPAC name of [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(5-nitrofuran-2-yl)methanone (CID 44522191) is [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(5-nitrofuran-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])o1)N1CCC(c2cn(Cc3cccc(F)c3)c3ccccc23)CC1.
What is the InChIKey of [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(5-nitrofuran-2-yl)methanone?
The InChIKey is XEBWCYPFDSHEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4/c26-19-5-3-4-17(14-19)15-28-16-21(20-6-1-2-7-22(20)28)18-10-12-27(13-11-18)25(30)23-8-9-24(33-23)29(31)32/h1-9,14,16,18H,10-13,15H2.
What are the key properties of [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(5-nitrofuran-2-yl)methanone?
[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 447.47 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 44522191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).