1-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone

C25H32FN3O3S — CID 90232407

IUPAC1-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone
SMILESCC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cc(F)c(S(=O)(=O)c3ccccc3)cc21
InChIInChI=1S/C25H32FN3O3S/c1-5-18-13-27-17(2)14-28(18)15-24(30)29-16-25(3,4)20-11-21(26)23(12-22(20)29)33(31,32)19-9-7-6-8-10-19/h6-12,17-18,27H,5,13-16H2,1-4H3/t17-,18+/m1/s1
InChIKeyARLQIOJFWVEHBY-MSOLQXFVSA-N
MW473.61 g/mol
LogP3.36
Rot. Bonds5

About 1-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone

1-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone (PubChem CID 90232407) has the molecular formula C25H32FN3O3S and a molecular weight of 473.61 g/mol. Its IUPAC name is 1-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone
PubChem CID90232407
Molecular FormulaC25H32FN3O3S
Molecular Weight473.61 g/mol
Exact Mass473.21
IUPAC Name1-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone
SMILESCC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cc(F)c(S(=O)(=O)c3ccccc3)cc21
InChIInChI=1S/C25H32FN3O3S/c1-5-18-13-27-17(2)14-28(18)15-24(30)29-16-25(3,4)20-11-21(26)23(12-22(20)29)33(31,32)19-9-7-6-8-10-19/h6-12,17-18,27H,5,13-16H2,1-4H3/t17-,18+/m1/s1
InChIKeyARLQIOJFWVEHBY-MSOLQXFVSA-N
XLogP3.36
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 53.36
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-3,3-dimethyl-2H-indol-1-yl]-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone (CID 90232407) is 1-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone is CC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cc(F)c(S(=O)(=O)c3ccccc3)cc21.
What is the InChIKey of 1-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone?
The InChIKey is ARLQIOJFWVEHBY-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H32FN3O3S/c1-5-18-13-27-17(2)14-28(18)15-24(30)29-16-25(3,4)20-11-21(26)23(12-22(20)29)33(31,32)19-9-7-6-8-10-19/h6-12,17-18,27H,5,13-16H2,1-4H3/t17-,18+/m1/s1.
What are the key properties of 1-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone?
1-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone has a molecular weight of 473.61 g/mol, XLogP of 3.36, 5 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-3,3-dimethyl-2H-indol-1-yl]-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 90232407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).