1-[5-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]ethanone

C22H24F3N3OS — CID 156725796

IUPAC1-[5-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(SN3CCN(c4cc(C)cc(C(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C22H24F3N3OS/c1-15-11-18(22(23,24)25)14-19(12-15)26-7-9-27(10-8-26)30-20-3-4-21-17(13-20)5-6-28(21)16(2)29/h3-4,11-14H,5-10H2,1-2H3
InChIKeyFXKVNWGNFYFFRH-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.75
Rot. Bonds3

About 1-[5-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]ethanone

1-[5-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 156725796) has the molecular formula C22H24F3N3OS and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-[5-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID156725796
Molecular FormulaC22H24F3N3OS
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC Name1-[5-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(SN3CCN(c4cc(C)cc(C(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C22H24F3N3OS/c1-15-11-18(22(23,24)25)14-19(12-15)26-7-9-27(10-8-26)30-20-3-4-21-17(13-20)5-6-28(21)16(2)29/h3-4,11-14H,5-10H2,1-2H3
InChIKeyFXKVNWGNFYFFRH-UHFFFAOYSA-N
XLogP4.75
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 91216839
1-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 73012338
1-[4-(1-acetyl-2,3-dihydroindol-5-yl)piperazin-1-yl]ethanone
CID 82537881
methane;1-(5-methyl-2,3-dihydroindol-1-yl)ethanone
CID 159834618
1-[5-(2-amino-2-methylpropyl)sulfanyl-2,3-dihydroindol-1-yl]ethanone
CID 117032624
1-[5-(hydroxymethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone
CID 117033391
[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)methanone
CID 169172251
1-(5-morpholin-4-yl-2,3-dihydroindol-1-yl)ethanone
CID 71684022
2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]acetonitrile
CID 117033962
1-acetyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-5-carboxamide
CID 52533407
tert-butyl 1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]pyrrole-3-carboxylate
CID 156725945
1-[6-[(1S)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 92549420

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[5-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]ethanone (CID 156725796) is 1-[5-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[5-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[5-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1CCc2cc(SN3CCN(c4cc(C)cc(C(F)(F)F)c4)CC3)ccc21.
What is the InChIKey of 1-[5-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is FXKVNWGNFYFFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3OS/c1-15-11-18(22(23,24)25)14-19(12-15)26-7-9-27(10-8-26)30-20-3-4-21-17(13-20)5-6-28(21)16(2)29/h3-4,11-14H,5-10H2,1-2H3.
What are the key properties of 1-[5-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]ethanone?
1-[5-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 435.52 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 156725796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).