1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone

C22H21ClFN3O2 — CID 46478925

IUPAC1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone
SMILESCc1cc2ccccc2n1CC(=O)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C22H21ClFN3O2/c1-15-12-16-4-2-3-5-20(16)27(15)14-21(28)25-8-10-26(11-9-25)22(29)18-13-17(23)6-7-19(18)24/h2-7,12-13H,8-11,14H2,1H3
InChIKeyHZWSJKNHUGVDBA-UHFFFAOYSA-N
MW413.88 g/mol
LogP3.73
Rot. Bonds3

About 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone

1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone (PubChem CID 46478925) has the molecular formula C22H21ClFN3O2 and a molecular weight of 413.88 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone
PubChem CID46478925
Molecular FormulaC22H21ClFN3O2
Molecular Weight413.88 g/mol
Exact Mass413.13
IUPAC Name1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone
SMILESCc1cc2ccccc2n1CC(=O)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C22H21ClFN3O2/c1-15-12-16-4-2-3-5-20(16)27(15)14-21(28)25-8-10-26(11-9-25)22(29)18-13-17(23)6-7-19(18)24/h2-7,12-13H,8-11,14H2,1H3
InChIKeyHZWSJKNHUGVDBA-UHFFFAOYSA-N
XLogP3.73
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone
CID 3573553
ethyl 4-[2-(2-methylindol-1-yl)acetyl]piperazine-1-carboxylate
CID 36841011
1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 61073381
2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 60510749
1-[2-(2-methylindol-1-yl)acetyl]-1,4-diazepan-5-one
CID 62046950
2-(2-methylindol-1-yl)-1-(4-phenylmethoxypiperidin-1-yl)ethanone
CID 46448492
(5-chloro-2-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60675583
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 55716722
2-(2-methylindol-1-yl)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 42024048
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 108533710
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615888

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone?
The IUPAC name of 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone (CID 46478925) is 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone?
The canonical SMILES for 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone is Cc1cc2ccccc2n1CC(=O)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone?
The InChIKey is HZWSJKNHUGVDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2/c1-15-12-16-4-2-3-5-20(16)27(15)14-21(28)25-8-10-26(11-9-25)22(29)18-13-17(23)6-7-19(18)24/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone?
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone has a molecular weight of 413.88 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone is sourced from PubChem (CID 46478925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).