3-[4-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide

C24H26FN5O — CID 11177596

IUPAC3-[4-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide
SMILESN#Cc1c(F)cccc1N1CCN(CCCCc2c[nH]c3ccc(C(N)=O)cc23)CC1
InChIInChI=1S/C24H26FN5O/c25-21-5-3-6-23(20(21)15-26)30-12-10-29(11-13-30)9-2-1-4-18-16-28-22-8-7-17(24(27)31)14-19(18)22/h3,5-8,14,16,28H,1-2,4,9-13H2,(H2,27,31)
InChIKeyNCDKJAFICFICEX-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.42
Rot. Bonds7

About 3-[4-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide

3-[4-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide (PubChem CID 11177596) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-[4-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-[4-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide
PubChem CID11177596
Molecular FormulaC24H26FN5O
Molecular Weight419.50 g/mol
Exact Mass419.21
IUPAC Name3-[4-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide
SMILESN#Cc1c(F)cccc1N1CCN(CCCCc2c[nH]c3ccc(C(N)=O)cc23)CC1
InChIInChI=1S/C24H26FN5O/c25-21-5-3-6-23(20(21)15-26)30-12-10-29(11-13-30)9-2-1-4-18-16-28-22-8-7-17(24(27)31)14-19(18)22/h3,5-8,14,16,28H,1-2,4,9-13H2,(H2,27,31)
InChIKeyNCDKJAFICFICEX-UHFFFAOYSA-N
XLogP3.42
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide?
The IUPAC name of 3-[4-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide (CID 11177596) is 3-[4-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide.
What is the SMILES notation for 3-[4-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide?
The canonical SMILES for 3-[4-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide is N#Cc1c(F)cccc1N1CCN(CCCCc2c[nH]c3ccc(C(N)=O)cc23)CC1.
What is the InChIKey of 3-[4-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide?
The InChIKey is NCDKJAFICFICEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O/c25-21-5-3-6-23(20(21)15-26)30-12-10-29(11-13-30)9-2-1-4-18-16-28-22-8-7-17(24(27)31)14-19(18)22/h3,5-8,14,16,28H,1-2,4,9-13H2,(H2,27,31).
What are the key properties of 3-[4-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide?
3-[4-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide has a molecular weight of 419.50 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 11177596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).