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

C21H27NO3S — CID 165052131

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-2-[(2R)-pyrrolidin-2-yl]ethenyl]sulfonylpropan-2-one
SMILESO=C(Cc1c2c(cc3c1CCC3)CCC2)CS(=O)(=O)/C=C/[C@H]1CCCN1
InChIInChI=1S/C21H27NO3S/c23-18(14-26(24,25)11-9-17-6-3-10-22-17)13-21-19-7-1-4-15(19)12-16-5-2-8-20(16)21/h9,11-12,17,22H,1-8,10,13-14H2/b11-9+/t17-/m1/s1
InChIKeyPVCPHVPIUAQBBM-QXLXQBSBSA-N
MW373.52 g/mol
LogP2.46
Rot. Bonds6

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

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-2-[(2R)-pyrrolidin-2-yl]ethenyl]sulfonylpropan-2-one (PubChem CID 165052131) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-2-[(2R)-pyrrolidin-2-yl]ethenyl]sulfonylpropan-2-one.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-2-[(2R)-pyrrolidin-2-yl]ethenyl]sulfonylpropan-2-one
PubChem CID165052131
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-2-[(2R)-pyrrolidin-2-yl]ethenyl]sulfonylpropan-2-one
SMILESO=C(Cc1c2c(cc3c1CCC3)CCC2)CS(=O)(=O)/C=C/[C@H]1CCCN1
InChIInChI=1S/C21H27NO3S/c23-18(14-26(24,25)11-9-17-6-3-10-22-17)13-21-19-7-1-4-15(19)12-16-5-2-8-20(16)21/h9,11-12,17,22H,1-8,10,13-14H2/b11-9+/t17-/m1/s1
InChIKeyPVCPHVPIUAQBBM-QXLXQBSBSA-N
XLogP2.46
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

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
N-[amino-(2-methyl-2-pyrrolidin-2-ylpropyl)-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
CID 165062365
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-1-enyl]sulfonylurea
CID 154996748
sodium [2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetyl]azanide
CID 175793204
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-piperidin-2-ylsulfonylurea
CID 137403631
1-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propan-2-one
CID 158485023
N-[amino-[4-(dimethylamino)cyclohexyl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
CID 164949578
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
CID 155388725
CID 155388725
sodium [(E)-3-(dimethylamino)prop-1-enyl]sulfonyl-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide
CID 156840068
(E)-3-[(2R)-pyrrolidin-2-yl]prop-2-enoic acid
CID 155072463
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]phenyl]sulfonylpropan-2-one
CID 161180071

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-2-[(2R)-pyrrolidin-2-yl]ethenyl]sulfonylpropan-2-one?
The IUPAC name of 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) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-2-[(2R)-pyrrolidin-2-yl]ethenyl]sulfonylpropan-2-one.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-2-[(2R)-pyrrolidin-2-yl]ethenyl]sulfonylpropan-2-one?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-2-[(2R)-pyrrolidin-2-yl]ethenyl]sulfonylpropan-2-one is O=C(Cc1c2c(cc3c1CCC3)CCC2)CS(=O)(=O)/C=C/[C@H]1CCCN1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-2-[(2R)-pyrrolidin-2-yl]ethenyl]sulfonylpropan-2-one?
The InChIKey is PVCPHVPIUAQBBM-QXLXQBSBSA-N. The full InChI is InChI=1S/C21H27NO3S/c23-18(14-26(24,25)11-9-17-6-3-10-22-17)13-21-19-7-1-4-15(19)12-16-5-2-8-20(16)21/h9,11-12,17,22H,1-8,10,13-14H2/b11-9+/t17-/m1/s1.
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-2-[(2R)-pyrrolidin-2-yl]ethenyl]sulfonylpropan-2-one?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-2-[(2R)-pyrrolidin-2-yl]ethenyl]sulfonylpropan-2-one has a molecular weight of 373.52 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-2-[(2R)-pyrrolidin-2-yl]ethenyl]sulfonylpropan-2-one is sourced from PubChem (CID 165052131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).