2-[(2R)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylideneisoindol-1-one

C25H27N3O4S — CID 40952431

IUPAC2-[(2R)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylideneisoindol-1-one
SMILESC=C1c2ccccc2C(=O)N1[C@H](C)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C25H27N3O4S/c1-17-22-8-3-4-9-23(22)25(30)28(17)18(2)24(29)26-12-14-27(15-13-26)33(31,32)21-11-10-19-6-5-7-20(19)16-21/h3-4,8-11,16,18H,1,5-7,12-15H2,2H3/t18-/m1/s1
InChIKeyVCJNTZXXIZZTGH-GOSISDBHSA-N
MW465.58 g/mol
LogP2.52
Rot. Bonds4

About 2-[(2R)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylideneisoindol-1-one

2-[(2R)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylideneisoindol-1-one (PubChem CID 40952431) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-[(2R)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylideneisoindol-1-one.

Molecular Properties

Compound Name2-[(2R)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylideneisoindol-1-one
PubChem CID40952431
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name2-[(2R)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylideneisoindol-1-one
SMILESC=C1c2ccccc2C(=O)N1[C@H](C)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C25H27N3O4S/c1-17-22-8-3-4-9-23(22)25(30)28(17)18(2)24(29)26-12-14-27(15-13-26)33(31,32)21-11-10-19-6-5-7-20(19)16-21/h3-4,8-11,16,18H,1,5-7,12-15H2,2H3/t18-/m1/s1
InChIKeyVCJNTZXXIZZTGH-GOSISDBHSA-N
XLogP2.52
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(2R)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylideneisoindol-1-one with MolForge

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Related Compounds

2-[1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 55344219
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-methylbutan-1-one
CID 18148708
2-phenoxy-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 43003247
(2S)-2-amino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-4-methylpentan-1-one
CID 119687812
2-[1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 55341656
2-[1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 55337844
2-amino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 119270363
methyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carboxylate
CID 110818539
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 8641181
2-(2,3-dihydro-1H-inden-5-yloxy)-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 43077828
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methylpiperazine
CID 32737600
2-anilino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone
CID 119687790

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylideneisoindol-1-one?
The IUPAC name of 2-[(2R)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylideneisoindol-1-one (CID 40952431) is 2-[(2R)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylideneisoindol-1-one.
What is the SMILES notation for 2-[(2R)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylideneisoindol-1-one?
The canonical SMILES for 2-[(2R)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylideneisoindol-1-one is C=C1c2ccccc2C(=O)N1[C@H](C)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of 2-[(2R)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylideneisoindol-1-one?
The InChIKey is VCJNTZXXIZZTGH-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-17-22-8-3-4-9-23(22)25(30)28(17)18(2)24(29)26-12-14-27(15-13-26)33(31,32)21-11-10-19-6-5-7-20(19)16-21/h3-4,8-11,16,18H,1,5-7,12-15H2,2H3/t18-/m1/s1.
What are the key properties of 2-[(2R)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylideneisoindol-1-one?
2-[(2R)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylideneisoindol-1-one has a molecular weight of 465.58 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylideneisoindol-1-one is sourced from PubChem (CID 40952431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).