3-cyclopentylidene-1-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylindol-2-one

C22H25N5O3S — CID 50760120

IUPAC3-cyclopentylidene-1-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylindol-2-one
SMILESCN1C(=O)C(=C2CCCC2)c2cc(S(=O)(=O)N3CCN(c4ncccn4)CC3)ccc21
InChIInChI=1S/C22H25N5O3S/c1-25-19-8-7-17(15-18(19)20(21(25)28)16-5-2-3-6-16)31(29,30)27-13-11-26(12-14-27)22-23-9-4-10-24-22/h4,7-10,15H,2-3,5-6,11-14H2,1H3
InChIKeyKZCDPEYHTCSFHO-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.29
Rot. Bonds3

About 3-cyclopentylidene-1-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylindol-2-one

3-cyclopentylidene-1-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylindol-2-one (PubChem CID 50760120) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-cyclopentylidene-1-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylindol-2-one.

Molecular Properties

Compound Name3-cyclopentylidene-1-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylindol-2-one
PubChem CID50760120
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name3-cyclopentylidene-1-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylindol-2-one
SMILESCN1C(=O)C(=C2CCCC2)c2cc(S(=O)(=O)N3CCN(c4ncccn4)CC3)ccc21
InChIInChI=1S/C22H25N5O3S/c1-25-19-8-7-17(15-18(19)20(21(25)28)16-5-2-3-6-16)31(29,30)27-13-11-26(12-14-27)22-23-9-4-10-24-22/h4,7-10,15H,2-3,5-6,11-14H2,1H3
InChIKeyKZCDPEYHTCSFHO-UHFFFAOYSA-N
XLogP2.29
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-cyclopentylidene-5-(2,3-dihydroindol-1-ylsulfonyl)-1-methylindol-2-one
CID 50759973
3-cyclopentylidene-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)indole-5-sulfonamide
CID 50760117
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 23605772
3-propan-2-ylidene-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-indol-2-one
CID 50759901
3-cyclopentylidene-1-methyl-N-(4-methylphenyl)-2-oxoindole-5-sulfonamide
CID 50759853
4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline
CID 22688881
1-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3H-indol-2-one
CID 113098307
3-cyclopentylidene-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-methyl-2-oxoindole-5-sulfonamide
CID 92501377
7-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 46335628
1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 46283565
3-(2,4-dichlorophenyl)-1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110568224
5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-cyclopentylidene-1H-indol-2-one
CID 50760015

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentylidene-1-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylindol-2-one?
The IUPAC name of 3-cyclopentylidene-1-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylindol-2-one (CID 50760120) is 3-cyclopentylidene-1-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylindol-2-one.
What is the SMILES notation for 3-cyclopentylidene-1-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylindol-2-one?
The canonical SMILES for 3-cyclopentylidene-1-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylindol-2-one is CN1C(=O)C(=C2CCCC2)c2cc(S(=O)(=O)N3CCN(c4ncccn4)CC3)ccc21.
What is the InChIKey of 3-cyclopentylidene-1-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylindol-2-one?
The InChIKey is KZCDPEYHTCSFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-25-19-8-7-17(15-18(19)20(21(25)28)16-5-2-3-6-16)31(29,30)27-13-11-26(12-14-27)22-23-9-4-10-24-22/h4,7-10,15H,2-3,5-6,11-14H2,1H3.
What are the key properties of 3-cyclopentylidene-1-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylindol-2-one?
3-cyclopentylidene-1-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylindol-2-one has a molecular weight of 439.54 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentylidene-1-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylindol-2-one is sourced from PubChem (CID 50760120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).