(2R)-1-(2,3-dihydroindol-1-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one

C19H24N3O3S2+ — CID 8512419

IUPAC(2R)-1-(2,3-dihydroindol-1-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCc2ccccc21)[NH+]1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C19H23N3O3S2/c1-15(19(23)22-9-8-16-5-2-3-6-17(16)22)20-10-12-21(13-11-20)27(24,25)18-7-4-14-26-18/h2-7,14-15H,8-13H2,1H3/p+1/t15-/m1/s1
InChIKeyCXKIQNRYHZDZDZ-OAHLLOKOSA-O
MW406.55 g/mol
LogP0.62
Rot. Bonds4

About (2R)-1-(2,3-dihydroindol-1-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one

(2R)-1-(2,3-dihydroindol-1-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one (PubChem CID 8512419) has the molecular formula C19H24N3O3S2+ and a molecular weight of 406.55 g/mol. Its IUPAC name is (2R)-1-(2,3-dihydroindol-1-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(2,3-dihydroindol-1-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one
PubChem CID8512419
Molecular FormulaC19H24N3O3S2+
Molecular Weight406.55 g/mol
Exact Mass406.13
IUPAC Name(2R)-1-(2,3-dihydroindol-1-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCc2ccccc21)[NH+]1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C19H23N3O3S2/c1-15(19(23)22-9-8-16-5-2-3-6-17(16)22)20-10-12-21(13-11-20)27(24,25)18-7-4-14-26-18/h2-7,14-15H,8-13H2,1H3/p+1/t15-/m1/s1
InChIKeyCXKIQNRYHZDZDZ-OAHLLOKOSA-O
XLogP0.62
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one
CID 8686690
(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 9443203
N-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methyl-1-oxopentan-2-yl]thiophene-2-sulfonamide
CID 110351772
(2R)-1-(2,3-dihydroindol-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 2439042
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 8686697
N-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-N-(2-methoxyphenyl)thiophene-2-sulfonamide
CID 51565179
(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 7994046
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]thiophene-2-sulfonamide
CID 5053534
(2R)-N-(4-phenoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 2399709
(2R)-N-(2-ethoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9492918
(2S)-N-(3,4-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9492913
(2R)-N-(2,5-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9492843

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,3-dihydroindol-1-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one?
The IUPAC name of (2R)-1-(2,3-dihydroindol-1-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one (CID 8512419) is (2R)-1-(2,3-dihydroindol-1-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one.
What is the SMILES notation for (2R)-1-(2,3-dihydroindol-1-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one?
The canonical SMILES for (2R)-1-(2,3-dihydroindol-1-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one is C[C@H](C(=O)N1CCc2ccccc21)[NH+]1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of (2R)-1-(2,3-dihydroindol-1-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one?
The InChIKey is CXKIQNRYHZDZDZ-OAHLLOKOSA-O. The full InChI is InChI=1S/C19H23N3O3S2/c1-15(19(23)22-9-8-16-5-2-3-6-17(16)22)20-10-12-21(13-11-20)27(24,25)18-7-4-14-26-18/h2-7,14-15H,8-13H2,1H3/p+1/t15-/m1/s1.
What are the key properties of (2R)-1-(2,3-dihydroindol-1-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one?
(2R)-1-(2,3-dihydroindol-1-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one has a molecular weight of 406.55 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,3-dihydroindol-1-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one is sourced from PubChem (CID 8512419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).