[2-(5-fluoro-2-methylphenoxy)-6-methylsulfinyl-1-phenylindol-3-yl]-piperazin-1-ylmethanone

C27H26FN3O3S — CID 143839412

IUPAC[2-(5-fluoro-2-methylphenoxy)-6-methylsulfinyl-1-phenylindol-3-yl]-piperazin-1-ylmethanone
SMILESCc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccc(S(C)=O)cc2n1-c1ccccc1
InChIInChI=1S/C27H26FN3O3S/c1-18-8-9-19(28)16-24(18)34-27-25(26(32)30-14-12-29-13-15-30)22-11-10-21(35(2)33)17-23(22)31(27)20-6-4-3-5-7-20/h3-11,16-17,29H,12-15H2,1-2H3
InChIKeyXPSSTDWJQCPIQC-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.65
Rot. Bonds5

About [2-(5-fluoro-2-methylphenoxy)-6-methylsulfinyl-1-phenylindol-3-yl]-piperazin-1-ylmethanone

[2-(5-fluoro-2-methylphenoxy)-6-methylsulfinyl-1-phenylindol-3-yl]-piperazin-1-ylmethanone (PubChem CID 143839412) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is [2-(5-fluoro-2-methylphenoxy)-6-methylsulfinyl-1-phenylindol-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-(5-fluoro-2-methylphenoxy)-6-methylsulfinyl-1-phenylindol-3-yl]-piperazin-1-ylmethanone
PubChem CID143839412
Molecular FormulaC27H26FN3O3S
Molecular Weight491.59 g/mol
Exact Mass491.17
IUPAC Name[2-(5-fluoro-2-methylphenoxy)-6-methylsulfinyl-1-phenylindol-3-yl]-piperazin-1-ylmethanone
SMILESCc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccc(S(C)=O)cc2n1-c1ccccc1
InChIInChI=1S/C27H26FN3O3S/c1-18-8-9-19(28)16-24(18)34-27-25(26(32)30-14-12-29-13-15-30)22-11-10-21(35(2)33)17-23(22)31(27)20-6-4-3-5-7-20/h3-11,16-17,29H,12-15H2,1-2H3
InChIKeyXPSSTDWJQCPIQC-UHFFFAOYSA-N
XLogP4.65
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-fluoro-2-methylphenoxy)-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone
CID 52946960
[2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone;dihydrochloride
CID 66922340
[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
CID 56678526
[7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
CID 53346499
2-(5-fluoro-2-methylphenoxy)-6-methylsulfonyl-1-phenylindole-3-carboxylic acid
CID 66920479
[6-chloro-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-1-phenylindol-5-yl] 2,2,2-trifluoroacetate
CID 66920494
[2-(2,5-difluorophenoxy)-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone
CID 56678780
[1-[(1R)-cyclohex-2-en-1-yl]-2-(5-fluoro-2-methylphenoxy)indol-3-yl]-piperazin-1-ylmethanone
CID 57404035
[2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone
CID 52943410
[2-(5-fluoro-2-methylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone
CID 143839408
[2-[(2-chloro-5-fluorophenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 66920499
2,2-bis[2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]piperazine-1-carbaldehyde
CID 142763280

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-2-methylphenoxy)-6-methylsulfinyl-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-(5-fluoro-2-methylphenoxy)-6-methylsulfinyl-1-phenylindol-3-yl]-piperazin-1-ylmethanone (CID 143839412) is [2-(5-fluoro-2-methylphenoxy)-6-methylsulfinyl-1-phenylindol-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-(5-fluoro-2-methylphenoxy)-6-methylsulfinyl-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-(5-fluoro-2-methylphenoxy)-6-methylsulfinyl-1-phenylindol-3-yl]-piperazin-1-ylmethanone is Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccc(S(C)=O)cc2n1-c1ccccc1.
What is the InChIKey of [2-(5-fluoro-2-methylphenoxy)-6-methylsulfinyl-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
The InChIKey is XPSSTDWJQCPIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-18-8-9-19(28)16-24(18)34-27-25(26(32)30-14-12-29-13-15-30)22-11-10-21(35(2)33)17-23(22)31(27)20-6-4-3-5-7-20/h3-11,16-17,29H,12-15H2,1-2H3.
What are the key properties of [2-(5-fluoro-2-methylphenoxy)-6-methylsulfinyl-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
[2-(5-fluoro-2-methylphenoxy)-6-methylsulfinyl-1-phenylindol-3-yl]-piperazin-1-ylmethanone has a molecular weight of 491.59 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-2-methylphenoxy)-6-methylsulfinyl-1-phenylindol-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 143839412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).