1-[(E)-2-[(2R)-1-ethylpyrrolidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propan-2-one

C23H31NO3S — CID 165083849

IUPAC1-[(E)-2-[(2R)-1-ethylpyrrolidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propan-2-one
SMILESCCN1CCC[C@@H]1/C=C/S(=O)(=O)CC(=O)Cc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C23H31NO3S/c1-2-24-12-5-8-19(24)11-13-28(26,27)16-20(25)15-23-21-9-3-6-17(21)14-18-7-4-10-22(18)23/h11,13-14,19H,2-10,12,15-16H2,1H3/b13-11+/t19-/m1/s1
InChIKeyVOHODNMOPXEPQX-XSSIKURBSA-N
MW401.57 g/mol
LogP3.19
Rot. Bonds7

About 1-[(E)-2-[(2R)-1-ethylpyrrolidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propan-2-one

1-[(E)-2-[(2R)-1-ethylpyrrolidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propan-2-one (PubChem CID 165083849) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is 1-[(E)-2-[(2R)-1-ethylpyrrolidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propan-2-one.

Molecular Properties

Compound Name1-[(E)-2-[(2R)-1-ethylpyrrolidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propan-2-one
PubChem CID165083849
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC Name1-[(E)-2-[(2R)-1-ethylpyrrolidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propan-2-one
SMILESCCN1CCC[C@@H]1/C=C/S(=O)(=O)CC(=O)Cc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C23H31NO3S/c1-2-24-12-5-8-19(24)11-13-28(26,27)16-20(25)15-23-21-9-3-6-17(21)14-18-7-4-10-22(18)23/h11,13-14,19H,2-10,12,15-16H2,1H3/b13-11+/t19-/m1/s1
InChIKeyVOHODNMOPXEPQX-XSSIKURBSA-N
XLogP3.19
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(E)-2-[(2R)-1-ethylpyrrolidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propan-2-one with MolForge

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-2-[(2R)-pyrrolidin-2-yl]ethenyl]sulfonylpropan-2-one
CID 165052131
1-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-N'-[[(E)-2-[(2R)-1-propylpyrrolidin-2-yl]ethenyl]sulfonimidoyl]ethene-1,1-diamine
CID 154648194
sodium [(E)-2-(1-ethylpyrrolidin-2-yl)ethenyl]sulfanyl-[1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)ethenyl]azanide
CID 154648159
1-[(E)-2-[1-(cyclopropylmethyl)azetidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 163563248
(2S)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidine-1-carboxylic acid
CID 154996826
4-[(E)-2-(1-ethylpiperidin-4-yl)ethenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-methylbutanamide
CID 155007263
(E)-4-[(2S)-1-ethylpyrrolidin-2-yl]but-3-en-2-one
CID 177231365
sodium [2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetyl]azanide
CID 175793204
N-[amino-[4-(dimethylamino)cyclohexyl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
CID 164949578
(2S)-1-ethylpyrrolidine-2-carbaldehyde;hydrochloride
CID 142656328
4-propyl-1,2,3,5,6,7-hexahydro-s-indacene
CID 142529485
2-(1-ethylpyrrolidin-3-yl)sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
CID 160510122

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[(2R)-1-ethylpyrrolidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propan-2-one?
The IUPAC name of 1-[(E)-2-[(2R)-1-ethylpyrrolidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propan-2-one (CID 165083849) is 1-[(E)-2-[(2R)-1-ethylpyrrolidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propan-2-one.
What is the SMILES notation for 1-[(E)-2-[(2R)-1-ethylpyrrolidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propan-2-one?
The canonical SMILES for 1-[(E)-2-[(2R)-1-ethylpyrrolidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propan-2-one is CCN1CCC[C@@H]1/C=C/S(=O)(=O)CC(=O)Cc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1-[(E)-2-[(2R)-1-ethylpyrrolidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propan-2-one?
The InChIKey is VOHODNMOPXEPQX-XSSIKURBSA-N. The full InChI is InChI=1S/C23H31NO3S/c1-2-24-12-5-8-19(24)11-13-28(26,27)16-20(25)15-23-21-9-3-6-17(21)14-18-7-4-10-22(18)23/h11,13-14,19H,2-10,12,15-16H2,1H3/b13-11+/t19-/m1/s1.
What are the key properties of 1-[(E)-2-[(2R)-1-ethylpyrrolidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propan-2-one?
1-[(E)-2-[(2R)-1-ethylpyrrolidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propan-2-one has a molecular weight of 401.57 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[(2R)-1-ethylpyrrolidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propan-2-one is sourced from PubChem (CID 165083849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).