4-[4-(1-fluoro-2-phenylethyl)piperazine-1-carbonyl]-1H-indole-3-carbonitrile

C22H21FN4O — CID 69381261

IUPAC4-[4-(1-fluoro-2-phenylethyl)piperazine-1-carbonyl]-1H-indole-3-carbonitrile
SMILESN#Cc1c[nH]c2cccc(C(=O)N3CCN(C(F)Cc4ccccc4)CC3)c12
InChIInChI=1S/C22H21FN4O/c23-20(13-16-5-2-1-3-6-16)26-9-11-27(12-10-26)22(28)18-7-4-8-19-21(18)17(14-24)15-25-19/h1-8,15,20,25H,9-13H2
InChIKeyQTJJOEFRWUMRNG-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.34
Rot. Bonds4

About 4-[4-(1-fluoro-2-phenylethyl)piperazine-1-carbonyl]-1H-indole-3-carbonitrile

4-[4-(1-fluoro-2-phenylethyl)piperazine-1-carbonyl]-1H-indole-3-carbonitrile (PubChem CID 69381261) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is 4-[4-(1-fluoro-2-phenylethyl)piperazine-1-carbonyl]-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(1-fluoro-2-phenylethyl)piperazine-1-carbonyl]-1H-indole-3-carbonitrile
PubChem CID69381261
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name4-[4-(1-fluoro-2-phenylethyl)piperazine-1-carbonyl]-1H-indole-3-carbonitrile
SMILESN#Cc1c[nH]c2cccc(C(=O)N3CCN(C(F)Cc4ccccc4)CC3)c12
InChIInChI=1S/C22H21FN4O/c23-20(13-16-5-2-1-3-6-16)26-9-11-27(12-10-26)22(28)18-7-4-8-19-21(18)17(14-24)15-25-19/h1-8,15,20,25H,9-13H2
InChIKeyQTJJOEFRWUMRNG-UHFFFAOYSA-N
XLogP3.34
TPSA63.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-fluoro-2-phenylethyl)piperazine-1-carbonyl]-1H-indole-3-carbonitrile?
The IUPAC name of 4-[4-(1-fluoro-2-phenylethyl)piperazine-1-carbonyl]-1H-indole-3-carbonitrile (CID 69381261) is 4-[4-(1-fluoro-2-phenylethyl)piperazine-1-carbonyl]-1H-indole-3-carbonitrile.
What is the SMILES notation for 4-[4-(1-fluoro-2-phenylethyl)piperazine-1-carbonyl]-1H-indole-3-carbonitrile?
The canonical SMILES for 4-[4-(1-fluoro-2-phenylethyl)piperazine-1-carbonyl]-1H-indole-3-carbonitrile is N#Cc1c[nH]c2cccc(C(=O)N3CCN(C(F)Cc4ccccc4)CC3)c12.
What is the InChIKey of 4-[4-(1-fluoro-2-phenylethyl)piperazine-1-carbonyl]-1H-indole-3-carbonitrile?
The InChIKey is QTJJOEFRWUMRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O/c23-20(13-16-5-2-1-3-6-16)26-9-11-27(12-10-26)22(28)18-7-4-8-19-21(18)17(14-24)15-25-19/h1-8,15,20,25H,9-13H2.
What are the key properties of 4-[4-(1-fluoro-2-phenylethyl)piperazine-1-carbonyl]-1H-indole-3-carbonitrile?
4-[4-(1-fluoro-2-phenylethyl)piperazine-1-carbonyl]-1H-indole-3-carbonitrile has a molecular weight of 376.44 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-fluoro-2-phenylethyl)piperazine-1-carbonyl]-1H-indole-3-carbonitrile is sourced from PubChem (CID 69381261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).