1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one

C27H27FN4O — CID 18827431

IUPAC1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one
SMILESO=C(CCCc1c(-c2ccccn2)[nH]c2ccccc12)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C27H27FN4O/c28-22-10-2-4-13-25(22)31-16-18-32(19-17-31)26(33)14-7-9-21-20-8-1-3-11-23(20)30-27(21)24-12-5-6-15-29-24/h1-6,8,10-13,15,30H,7,9,14,16-19H2
InChIKeyUTYUSQAWKHVFSS-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.04
Rot. Bonds6

About 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one

1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one (PubChem CID 18827431) has the molecular formula C27H27FN4O and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one
PubChem CID18827431
Molecular FormulaC27H27FN4O
Molecular Weight442.54 g/mol
Exact Mass442.22
IUPAC Name1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one
SMILESO=C(CCCc1c(-c2ccccn2)[nH]c2ccccc12)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C27H27FN4O/c28-22-10-2-4-13-25(22)31-16-18-32(19-17-31)26(33)14-7-9-21-20-8-1-3-11-23(20)30-27(21)24-12-5-6-15-29-24/h1-6,8,10-13,15,30H,7,9,14,16-19H2
InChIKeyUTYUSQAWKHVFSS-UHFFFAOYSA-N
XLogP5.04
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-(azepan-1-yl)-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one
CID 18827484
4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18833151
1-(azepan-1-yl)-4-(5-chloro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one
CID 18832956
1-(2,3-dihydroindol-1-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one
CID 18833118
3-(2-pyridin-2-yl-1H-indol-3-yl)propan-1-amine
CID 170868095
1-(2,6-dimethylmorpholin-4-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one
CID 18833257
N-pyridin-2-yl-4-(2-pyridin-2-yl-1H-indol-3-yl)butanamide
CID 18846778
4-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one
CID 22692254
1-[4-(2-fluorophenyl)piperazin-1-yl]heptan-1-one
CID 3309376
N-cyclohexyl-4-(2-pyridin-2-yl-1H-indol-3-yl)butanamide
CID 18827474
N-benzyl-N-methyl-4-(2-pyridin-2-yl-1H-indol-3-yl)butanamide
CID 18827558
2-(2-pyridin-2-yl-1H-indol-3-yl)ethanamine
CID 2771640

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one?
The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one (CID 18827431) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one is O=C(CCCc1c(-c2ccccn2)[nH]c2ccccc12)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one?
The InChIKey is UTYUSQAWKHVFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O/c28-22-10-2-4-13-25(22)31-16-18-32(19-17-31)26(33)14-7-9-21-20-8-1-3-11-23(20)30-27(21)24-12-5-6-15-29-24/h1-6,8,10-13,15,30H,7,9,14,16-19H2.
What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one?
1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one has a molecular weight of 442.54 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 18827431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).