2-(1-ethylindol-3-yl)sulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C25H22FN3OS2 — CID 5222684

IUPAC2-(1-ethylindol-3-yl)sulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCn1cc(SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C25H22FN3OS2/c1-2-28-15-24(19-6-3-4-7-21(19)28)32-16-25(30)29-22(17-9-11-18(26)12-10-17)14-20(27-29)23-8-5-13-31-23/h3-13,15,22H,2,14,16H2,1H3
InChIKeyZXVYODOTTXKPSI-UHFFFAOYSA-N
MW463.60 g/mol
LogP6.33
Rot. Bonds6

About 2-(1-ethylindol-3-yl)sulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-(1-ethylindol-3-yl)sulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 5222684) has the molecular formula C25H22FN3OS2 and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-(1-ethylindol-3-yl)sulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(1-ethylindol-3-yl)sulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID5222684
Molecular FormulaC25H22FN3OS2
Molecular Weight463.60 g/mol
Exact Mass463.12
IUPAC Name2-(1-ethylindol-3-yl)sulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCn1cc(SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C25H22FN3OS2/c1-2-28-15-24(19-6-3-4-7-21(19)28)32-16-25(30)29-22(17-9-11-18(26)12-10-17)14-20(27-29)23-8-5-13-31-23/h3-13,15,22H,2,14,16H2,1H3
InChIKeyZXVYODOTTXKPSI-UHFFFAOYSA-N
XLogP6.33
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylindol-3-yl)sulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(1-ethylindol-3-yl)sulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 5222684) is 2-(1-ethylindol-3-yl)sulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(1-ethylindol-3-yl)sulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(1-ethylindol-3-yl)sulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is CCn1cc(SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of 2-(1-ethylindol-3-yl)sulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is ZXVYODOTTXKPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3OS2/c1-2-28-15-24(19-6-3-4-7-21(19)28)32-16-25(30)29-22(17-9-11-18(26)12-10-17)14-20(27-29)23-8-5-13-31-23/h3-13,15,22H,2,14,16H2,1H3.
What are the key properties of 2-(1-ethylindol-3-yl)sulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-(1-ethylindol-3-yl)sulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 463.60 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylindol-3-yl)sulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 5222684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).