[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate

C22H21N3O5S — CID 6515695

IUPAC[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
SMILESC/C(N)=C(/C#N)C(=O)COC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1
InChIInChI=1S/C22H21N3O5S/c1-14-10-16-6-3-4-9-20(16)25(14)31(28,29)18-8-5-7-17(11-18)22(27)30-13-21(26)19(12-23)15(2)24/h3-9,11,14H,10,13,24H2,1-2H3/b19-15+
InChIKeyVUXBVKJBXXUEFO-XDJHFCHBSA-N
MW439.49 g/mol
LogP2.31
Rot. Bonds6

About [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate

[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (PubChem CID 6515695) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.

Molecular Properties

Compound Name[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
PubChem CID6515695
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
SMILESC/C(N)=C(/C#N)C(=O)COC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1
InChIInChI=1S/C22H21N3O5S/c1-14-10-16-6-3-4-9-20(16)25(14)31(28,29)18-8-5-7-17(11-18)22(27)30-13-21(26)19(12-23)15(2)24/h3-9,11,14H,10,13,24H2,1-2H3/b19-15+
InChIKeyVUXBVKJBXXUEFO-XDJHFCHBSA-N
XLogP2.31
TPSA130.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 92830192
[2-(diethylamino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2539387
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 4018613
[2-(methylcarbamoylamino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551147
[2-(4-carbamoylanilino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2092411
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42965395
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42963889
[2-(cyclooctylamino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551237
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551060
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 23767738
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551038
[2-(4-iodoanilino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2350003

Frequently Asked Questions

What is the IUPAC name of [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The IUPAC name of [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (CID 6515695) is [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.
What is the SMILES notation for [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The canonical SMILES for [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is C/C(N)=C(/C#N)C(=O)COC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1.
What is the InChIKey of [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The InChIKey is VUXBVKJBXXUEFO-XDJHFCHBSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-14-10-16-6-3-4-9-20(16)25(14)31(28,29)18-8-5-7-17(11-18)22(27)30-13-21(26)19(12-23)15(2)24/h3-9,11,14H,10,13,24H2,1-2H3/b19-15+.
What are the key properties of [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate has a molecular weight of 439.49 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is sourced from PubChem (CID 6515695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).