1-[2-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-5-yl]ethanone

C22H22FN3O3 — CID 71116283

IUPAC1-[2-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-5-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc4cc(C(C)=O)ccc4[nH]3)CC2)cc1F
InChIInChI=1S/C22H22FN3O3/c1-14(27)15-3-5-19-16(11-15)12-20(24-19)22(28)26-9-7-25(8-10-26)17-4-6-21(29-2)18(23)13-17/h3-6,11-13,24H,7-10H2,1-2H3
InChIKeyHSXCUXNNSFVXBU-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.48
Rot. Bonds4

About 1-[2-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-5-yl]ethanone

1-[2-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-5-yl]ethanone (PubChem CID 71116283) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-[2-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-5-yl]ethanone
PubChem CID71116283
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name1-[2-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-5-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc4cc(C(C)=O)ccc4[nH]3)CC2)cc1F
InChIInChI=1S/C22H22FN3O3/c1-14(27)15-3-5-19-16(11-15)12-20(24-19)22(28)26-9-7-25(8-10-26)17-4-6-21(29-2)18(23)13-17/h3-6,11-13,24H,7-10H2,1-2H3
InChIKeyHSXCUXNNSFVXBU-UHFFFAOYSA-N
XLogP3.48
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 32754911
2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-methyl-1H-indole-5-carboxamide
CID 71116278
(5-chloro-1H-indol-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 3972918
(6-methoxy-1H-indol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4909282
4-[4-(5-bromo-1H-indole-2-carbonyl)piperazin-1-yl]benzamide
CID 86969119
(3,4-dimethylphenyl)-[4-(5-methoxy-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53013211
1-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 2524336
(5-methyl-1H-indol-2-yl)-(4-phenylpiperazin-1-yl)methanone
CID 3403714
1-[2-(pyrrolidine-1-carbonyl)-1H-indol-6-yl]ethanone
CID 166245873
[4-(4-methoxyphenyl)piperazin-1-yl]-(6-methyl-1H-indol-2-yl)methanone
CID 113207332
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 113076928
(3-bromo-4-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46522257

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-5-yl]ethanone?
The IUPAC name of 1-[2-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-5-yl]ethanone (CID 71116283) is 1-[2-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-5-yl]ethanone?
The canonical SMILES for 1-[2-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-5-yl]ethanone is COc1ccc(N2CCN(C(=O)c3cc4cc(C(C)=O)ccc4[nH]3)CC2)cc1F.
What is the InChIKey of 1-[2-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-5-yl]ethanone?
The InChIKey is HSXCUXNNSFVXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-14(27)15-3-5-19-16(11-15)12-20(24-19)22(28)26-9-7-25(8-10-26)17-4-6-21(29-2)18(23)13-17/h3-6,11-13,24H,7-10H2,1-2H3.
What are the key properties of 1-[2-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-5-yl]ethanone?
1-[2-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-5-yl]ethanone has a molecular weight of 395.43 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-5-yl]ethanone is sourced from PubChem (CID 71116283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).