1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone

C24H24FN3O2S — CID 55868118

IUPAC1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1c(C(=O)N2CCN(CC(=O)N3CCc4ccccc43)CC2)sc2cccc(F)c12
InChIInChI=1S/C24H24FN3O2S/c1-16-22-18(25)6-4-8-20(22)31-23(16)24(30)27-13-11-26(12-14-27)15-21(29)28-10-9-17-5-2-3-7-19(17)28/h2-8H,9-15H2,1H3
InChIKeyFHRUHHKHKWWMTE-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.70
Rot. Bonds3

About 1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone

1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 55868118) has the molecular formula C24H24FN3O2S and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID55868118
Molecular FormulaC24H24FN3O2S
Molecular Weight437.54 g/mol
Exact Mass437.16
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1c(C(=O)N2CCN(CC(=O)N3CCc4ccccc43)CC2)sc2cccc(F)c12
InChIInChI=1S/C24H24FN3O2S/c1-16-22-18(25)6-4-8-20(22)31-23(16)24(30)27-13-11-26(12-14-27)15-21(29)28-10-9-17-5-2-3-7-19(17)28/h2-8H,9-15H2,1H3
InChIKeyFHRUHHKHKWWMTE-UHFFFAOYSA-N
XLogP3.70
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluoro-3-methyl-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
CID 35809689
azepan-1-yl-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
CID 36675871
(4-benzyl-1,4-diazepan-1-yl)-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
CID 55461375
1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one
CID 55960141
2-[4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 60516779
1-(2,3-dihydroindol-1-yl)-2-[4-(3-methylcyclobutanecarbonyl)piperazin-1-yl]ethanone
CID 75361771
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 86938826
2-amino-1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;dihydrochloride
CID 120669812
2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid
CID 119134857
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 858988
2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 8719141
(2S)-2-amino-1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride
CID 119857356

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone (CID 55868118) is 1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone is Cc1c(C(=O)N2CCN(CC(=O)N3CCc4ccccc43)CC2)sc2cccc(F)c12.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is FHRUHHKHKWWMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2S/c1-16-22-18(25)6-4-8-20(22)31-23(16)24(30)27-13-11-26(12-14-27)15-21(29)28-10-9-17-5-2-3-7-19(17)28/h2-8H,9-15H2,1H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 437.54 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55868118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).