(2R)-1-(2,3-dihydroindol-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one

C23H28N3O3S+ — CID 2439042

IUPAC(2R)-1-(2,3-dihydroindol-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1CCc2ccccc21)[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H27N3O3S/c1-19(23(27)26-13-11-21-9-5-6-10-22(21)26)24-14-16-25(17-15-24)30(28,29)18-12-20-7-3-2-4-8-20/h2-10,12,18-19H,11,13-17H2,1H3/p+1/b18-12+/t19-/m1/s1
InChIKeyBQHWGUKQMARFEC-TVNWYLLRSA-O
MW426.56 g/mol
LogP1.17
Rot. Bonds5

About (2R)-1-(2,3-dihydroindol-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one

(2R)-1-(2,3-dihydroindol-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one (PubChem CID 2439042) has the molecular formula C23H28N3O3S+ and a molecular weight of 426.56 g/mol. Its IUPAC name is (2R)-1-(2,3-dihydroindol-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(2,3-dihydroindol-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one
PubChem CID2439042
Molecular FormulaC23H28N3O3S+
Molecular Weight426.56 g/mol
Exact Mass426.18
IUPAC Name(2R)-1-(2,3-dihydroindol-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1CCc2ccccc21)[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H27N3O3S/c1-19(23(27)26-13-11-21-9-5-6-10-22(21)26)24-14-16-25(17-15-24)30(28,29)18-12-20-7-3-2-4-8-20/h2-10,12,18-19H,11,13-17H2,1H3/p+1/b18-12+/t19-/m1/s1
InChIKeyBQHWGUKQMARFEC-TVNWYLLRSA-O
XLogP1.17
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 9443203
(2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493426
(2R)-1-(2,3-dihydroindol-1-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one
CID 8512419
(2R)-N-(2,6-dimethylphenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493399
(2R)-N-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 2690528
(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 7994046
(E)-1-(2,3-dihydroindol-1-yl)-3-phenylprop-2-en-1-one
CID 708145
(2S)-N-(cyclohexylmethyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8018048
(2R)-N-(3-fluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493373
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8748979
(2R)-1-(2,3-dihydroindol-1-yl)-2-phenylpropan-1-one
CID 134943813
2-amino-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 20806588

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,3-dihydroindol-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one?
The IUPAC name of (2R)-1-(2,3-dihydroindol-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one (CID 2439042) is (2R)-1-(2,3-dihydroindol-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one.
What is the SMILES notation for (2R)-1-(2,3-dihydroindol-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one?
The canonical SMILES for (2R)-1-(2,3-dihydroindol-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one is C[C@H](C(=O)N1CCc2ccccc21)[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of (2R)-1-(2,3-dihydroindol-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one?
The InChIKey is BQHWGUKQMARFEC-TVNWYLLRSA-O. The full InChI is InChI=1S/C23H27N3O3S/c1-19(23(27)26-13-11-21-9-5-6-10-22(21)26)24-14-16-25(17-15-24)30(28,29)18-12-20-7-3-2-4-8-20/h2-10,12,18-19H,11,13-17H2,1H3/p+1/b18-12+/t19-/m1/s1.
What are the key properties of (2R)-1-(2,3-dihydroindol-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one?
(2R)-1-(2,3-dihydroindol-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one has a molecular weight of 426.56 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,3-dihydroindol-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one is sourced from PubChem (CID 2439042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).