1-[5-fluoro-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]indol-1-yl]ethanone

C22H22FN3O3 — CID 113212411

IUPAC1-[5-fluoro-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]indol-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)c3cn(C(C)=O)c4ccc(F)cc34)CC2)cc1
InChIInChI=1S/C22H22FN3O3/c1-15(27)26-14-20(19-13-16(23)3-8-21(19)26)22(28)25-11-9-24(10-12-25)17-4-6-18(29-2)7-5-17/h3-8,13-14H,9-12H2,1-2H3
InChIKeyGUCLIVJOVQYLNA-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.41
Rot. Bonds3

About 1-[5-fluoro-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]indol-1-yl]ethanone

1-[5-fluoro-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]indol-1-yl]ethanone (PubChem CID 113212411) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-[5-fluoro-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-fluoro-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]indol-1-yl]ethanone
PubChem CID113212411
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name1-[5-fluoro-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]indol-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)c3cn(C(C)=O)c4ccc(F)cc34)CC2)cc1
InChIInChI=1S/C22H22FN3O3/c1-15(27)26-14-20(19-13-16(23)3-8-21(19)26)22(28)25-11-9-24(10-12-25)17-4-6-18(29-2)7-5-17/h3-8,13-14H,9-12H2,1-2H3
InChIKeyGUCLIVJOVQYLNA-UHFFFAOYSA-N
XLogP3.41
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[5-methoxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)indol-1-yl]ethanone
CID 113212751
1-[3-(4-phenylpiperazine-1-carbonyl)indol-1-yl]ethanone
CID 113207871
1-acetyl-5-fluoro-N-(4-piperidin-1-ylphenyl)indole-3-carboxamide
CID 113212477
[4-(4-fluorophenyl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
CID 47005182
(2-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 937879
[5-fluoro-2-(tetrazol-1-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 29131973
[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 42785291
(2-methoxy-5-methylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51211149
1-(4-fluorophenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyridin-2-one
CID 91955128
5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyridin-2-one
CID 91955023
1-[6-chloro-3-(4-phenylpiperazine-1-carbonyl)indol-1-yl]ethanone
CID 113213107
(2,6-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 896999

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]indol-1-yl]ethanone?
The IUPAC name of 1-[5-fluoro-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]indol-1-yl]ethanone (CID 113212411) is 1-[5-fluoro-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]indol-1-yl]ethanone.
What is the SMILES notation for 1-[5-fluoro-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]indol-1-yl]ethanone?
The canonical SMILES for 1-[5-fluoro-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]indol-1-yl]ethanone is COc1ccc(N2CCN(C(=O)c3cn(C(C)=O)c4ccc(F)cc34)CC2)cc1.
What is the InChIKey of 1-[5-fluoro-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]indol-1-yl]ethanone?
The InChIKey is GUCLIVJOVQYLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-15(27)26-14-20(19-13-16(23)3-8-21(19)26)22(28)25-11-9-24(10-12-25)17-4-6-18(29-2)7-5-17/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 1-[5-fluoro-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]indol-1-yl]ethanone?
1-[5-fluoro-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]indol-1-yl]ethanone has a molecular weight of 395.43 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]indol-1-yl]ethanone is sourced from PubChem (CID 113212411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).