1-(4-benzylpiperazin-1-yl)-2-[2-(2-fluorophenyl)sulfanyl-1H-indol-3-yl]ethanone

C27H26FN3OS — CID 46379048

IUPAC1-(4-benzylpiperazin-1-yl)-2-[2-(2-fluorophenyl)sulfanyl-1H-indol-3-yl]ethanone
SMILESO=C(Cc1c(Sc2ccccc2F)[nH]c2ccccc12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H26FN3OS/c28-23-11-5-7-13-25(23)33-27-22(21-10-4-6-12-24(21)29-27)18-26(32)31-16-14-30(15-17-31)19-20-8-2-1-3-9-20/h1-13,29H,14-19H2
InChIKeySRVYGCGUSQZTEZ-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.35
Rot. Bonds6

About 1-(4-benzylpiperazin-1-yl)-2-[2-(2-fluorophenyl)sulfanyl-1H-indol-3-yl]ethanone

1-(4-benzylpiperazin-1-yl)-2-[2-(2-fluorophenyl)sulfanyl-1H-indol-3-yl]ethanone (PubChem CID 46379048) has the molecular formula C27H26FN3OS and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[2-(2-fluorophenyl)sulfanyl-1H-indol-3-yl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[2-(2-fluorophenyl)sulfanyl-1H-indol-3-yl]ethanone
PubChem CID46379048
Molecular FormulaC27H26FN3OS
Molecular Weight459.59 g/mol
Exact Mass459.18
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[2-(2-fluorophenyl)sulfanyl-1H-indol-3-yl]ethanone
SMILESO=C(Cc1c(Sc2ccccc2F)[nH]c2ccccc12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H26FN3OS/c28-23-11-5-7-13-25(23)33-27-22(21-10-4-6-12-24(21)29-27)18-26(32)31-16-14-30(15-17-31)19-20-8-2-1-3-9-20/h1-13,29H,14-19H2
InChIKeySRVYGCGUSQZTEZ-UHFFFAOYSA-N
XLogP5.35
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-benzylpiperazin-1-yl)-2-[2-(2-fluorophenyl)sulfanyl-1H-indol-3-yl]ethanone with MolForge

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Related Compounds

2-(2-methyl-1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 31987168
2-(2-phenylsulfanyl-1H-indol-3-yl)-1-piperidin-1-ylethanone
CID 46379071
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;hydrochloride
CID 171151119
2-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 110709172
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 56921578
1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 110397400
(4-benzylpiperazin-1-yl)-(3-methyl-1H-indol-2-yl)methanone
CID 113204222
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid
CID 3238984
3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid
CID 4648254
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 6615586

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[2-(2-fluorophenyl)sulfanyl-1H-indol-3-yl]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[2-(2-fluorophenyl)sulfanyl-1H-indol-3-yl]ethanone (CID 46379048) is 1-(4-benzylpiperazin-1-yl)-2-[2-(2-fluorophenyl)sulfanyl-1H-indol-3-yl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[2-(2-fluorophenyl)sulfanyl-1H-indol-3-yl]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[2-(2-fluorophenyl)sulfanyl-1H-indol-3-yl]ethanone is O=C(Cc1c(Sc2ccccc2F)[nH]c2ccccc12)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[2-(2-fluorophenyl)sulfanyl-1H-indol-3-yl]ethanone?
The InChIKey is SRVYGCGUSQZTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3OS/c28-23-11-5-7-13-25(23)33-27-22(21-10-4-6-12-24(21)29-27)18-26(32)31-16-14-30(15-17-31)19-20-8-2-1-3-9-20/h1-13,29H,14-19H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[2-(2-fluorophenyl)sulfanyl-1H-indol-3-yl]ethanone?
1-(4-benzylpiperazin-1-yl)-2-[2-(2-fluorophenyl)sulfanyl-1H-indol-3-yl]ethanone has a molecular weight of 459.59 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[2-(2-fluorophenyl)sulfanyl-1H-indol-3-yl]ethanone is sourced from PubChem (CID 46379048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).