4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid

C24H23F6N3O3S — CID 91216839

IUPAC4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCc2cc(SN3CCN(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C24H23F6N3O3S/c25-23(26,27)16-12-17(24(28,29)30)14-18(13-16)31-7-9-32(10-8-31)37-19-1-2-20-15(11-19)5-6-33(20)21(34)3-4-22(35)36/h1-2,11-14H,3-10H2,(H,35,36)
InChIKeyZUEDANFAPBYWSU-UHFFFAOYSA-N
MW547.52 g/mol
LogP5.31
Rot. Bonds6

About 4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid

4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (PubChem CID 91216839) has the molecular formula C24H23F6N3O3S and a molecular weight of 547.52 g/mol. Its IUPAC name is 4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
PubChem CID91216839
Molecular FormulaC24H23F6N3O3S
Molecular Weight547.52 g/mol
Exact Mass547.14
IUPAC Name4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCc2cc(SN3CCN(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C24H23F6N3O3S/c25-23(26,27)16-12-17(24(28,29)30)14-18(13-16)31-7-9-32(10-8-31)37-19-1-2-20-15(11-19)5-6-33(20)21(34)3-4-22(35)36/h1-2,11-14H,3-10H2,(H,35,36)
InChIKeyZUEDANFAPBYWSU-UHFFFAOYSA-N
XLogP5.31
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.52
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]ethanone
CID 156725796
[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
4-[5-[[4-(3-chloro-2-methylphenyl)piperazin-1-yl]sulfanyl-hydroxyamino]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 143931056
4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 44599035
1-butanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43142326
1-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 73012338
1-pentanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43217694
N-[3-(5-chloro-2,3-dihydroindol-1-yl)-3-oxopropyl]-3-methyl-5-(trifluoromethyl)benzamide
CID 70808394
3-[[1-(3-carboxypropanoyl)-2,3-dihydroindol-5-yl]sulfonylamino]benzoic acid
CID 20864325
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-phenylmethanone
CID 42705379
5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928155

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (CID 91216839) is 4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCc2cc(SN3CCN(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)ccc21.
What is the InChIKey of 4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The InChIKey is ZUEDANFAPBYWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N3O3S/c25-23(26,27)16-12-17(24(28,29)30)14-18(13-16)31-7-9-32(10-8-31)37-19-1-2-20-15(11-19)5-6-33(20)21(34)3-4-22(35)36/h1-2,11-14H,3-10H2,(H,35,36).
What are the key properties of 4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid has a molecular weight of 547.52 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 91216839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).