3-propan-2-ylidene-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-indol-2-one

C19H21N5O3S — CID 50759901

IUPAC3-propan-2-ylidene-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-indol-2-one
SMILESCC(C)=C1C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4ncccn4)CC3)cc21
InChIInChI=1S/C19H21N5O3S/c1-13(2)17-15-12-14(4-5-16(15)22-18(17)25)28(26,27)24-10-8-23(9-11-24)19-20-6-3-7-21-19/h3-7,12H,8-11H2,1-2H3,(H,22,25)
InChIKeyWRJDROKUKOUZCA-UHFFFAOYSA-N
MW399.48 g/mol
LogP1.73
Rot. Bonds3

About 3-propan-2-ylidene-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-indol-2-one

3-propan-2-ylidene-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-indol-2-one (PubChem CID 50759901) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 3-propan-2-ylidene-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-indol-2-one.

Molecular Properties

Compound Name3-propan-2-ylidene-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-indol-2-one
PubChem CID50759901
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name3-propan-2-ylidene-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-indol-2-one
SMILESCC(C)=C1C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4ncccn4)CC3)cc21
InChIInChI=1S/C19H21N5O3S/c1-13(2)17-15-12-14(4-5-16(15)22-18(17)25)28(26,27)24-10-8-23(9-11-24)19-20-6-3-7-21-19/h3-7,12H,8-11H2,1-2H3,(H,22,25)
InChIKeyWRJDROKUKOUZCA-UHFFFAOYSA-N
XLogP1.73
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3-propan-2-ylidene-1H-indol-2-one
CID 46281865
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propan-2-ylidene-1H-indol-2-one
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7-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
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3-cyclopentylidene-1-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylindol-2-one
CID 50760120
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 23605772
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CID 46283565
4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline
CID 22688881
7-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 46341334
5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-cyclopentylidene-1H-indol-2-one
CID 50760015
molecular hydrogen;5-piperazin-1-ylsulfonyl-1H-indole-2,3-dione
CID 156842363
3-cyclopentylidene-5-piperidin-1-ylsulfonyl-1H-indol-2-one
CID 50760016
2-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 135730253

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylidene-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-indol-2-one?
The IUPAC name of 3-propan-2-ylidene-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-indol-2-one (CID 50759901) is 3-propan-2-ylidene-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-indol-2-one.
What is the SMILES notation for 3-propan-2-ylidene-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-indol-2-one?
The canonical SMILES for 3-propan-2-ylidene-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-indol-2-one is CC(C)=C1C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4ncccn4)CC3)cc21.
What is the InChIKey of 3-propan-2-ylidene-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-indol-2-one?
The InChIKey is WRJDROKUKOUZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-13(2)17-15-12-14(4-5-16(15)22-18(17)25)28(26,27)24-10-8-23(9-11-24)19-20-6-3-7-21-19/h3-7,12H,8-11H2,1-2H3,(H,22,25).
What are the key properties of 3-propan-2-ylidene-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-indol-2-one?
3-propan-2-ylidene-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-indol-2-one has a molecular weight of 399.48 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylidene-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-indol-2-one is sourced from PubChem (CID 50759901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).