1-[6-(benzenesulfonyl)-5-fluoro-2,3-dihydroindol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone

C21H24FN3O3S — CID 71472166

IUPAC1-[6-(benzenesulfonyl)-5-fluoro-2,3-dihydroindol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CCc3cc(F)c(S(=O)(=O)c4ccccc4)cc32)CCN1
InChIInChI=1S/C21H24FN3O3S/c1-15-13-24(10-8-23-15)14-21(26)25-9-7-16-11-18(22)20(12-19(16)25)29(27,28)17-5-3-2-4-6-17/h2-6,11-12,15,23H,7-10,13-14H2,1H3/t15-/m1/s1
InChIKeyYITQBRGWZXHXCK-OAHLLOKOSA-N
MW417.51 g/mol
LogP1.84
Rot. Bonds4

About 1-[6-(benzenesulfonyl)-5-fluoro-2,3-dihydroindol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone

1-[6-(benzenesulfonyl)-5-fluoro-2,3-dihydroindol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone (PubChem CID 71472166) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-[6-(benzenesulfonyl)-5-fluoro-2,3-dihydroindol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-(benzenesulfonyl)-5-fluoro-2,3-dihydroindol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone
PubChem CID71472166
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name1-[6-(benzenesulfonyl)-5-fluoro-2,3-dihydroindol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CCc3cc(F)c(S(=O)(=O)c4ccccc4)cc32)CCN1
InChIInChI=1S/C21H24FN3O3S/c1-15-13-24(10-8-23-15)14-21(26)25-9-7-16-11-18(22)20(12-19(16)25)29(27,28)17-5-3-2-4-6-17/h2-6,11-12,15,23H,7-10,13-14H2,1H3/t15-/m1/s1
InChIKeyYITQBRGWZXHXCK-OAHLLOKOSA-N
XLogP1.84
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(benzenesulfonyl)-5-fluoro-2,3-dihydroindol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[6-(benzenesulfonyl)-5-fluoro-2,3-dihydroindol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone (CID 71472166) is 1-[6-(benzenesulfonyl)-5-fluoro-2,3-dihydroindol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[6-(benzenesulfonyl)-5-fluoro-2,3-dihydroindol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[6-(benzenesulfonyl)-5-fluoro-2,3-dihydroindol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CCc3cc(F)c(S(=O)(=O)c4ccccc4)cc32)CCN1.
What is the InChIKey of 1-[6-(benzenesulfonyl)-5-fluoro-2,3-dihydroindol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is YITQBRGWZXHXCK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-15-13-24(10-8-23-15)14-21(26)25-9-7-16-11-18(22)20(12-19(16)25)29(27,28)17-5-3-2-4-6-17/h2-6,11-12,15,23H,7-10,13-14H2,1H3/t15-/m1/s1.
What are the key properties of 1-[6-(benzenesulfonyl)-5-fluoro-2,3-dihydroindol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
1-[6-(benzenesulfonyl)-5-fluoro-2,3-dihydroindol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 417.51 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(benzenesulfonyl)-5-fluoro-2,3-dihydroindol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 71472166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).