[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate

C24H28N2O5S — CID 2612003

IUPAC[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESCCC[C@@H](C)NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C24H28N2O5S/c1-3-6-18(2)25-23(27)17-31-24(28)14-11-19-9-12-21(13-10-19)32(29,30)26-16-15-20-7-4-5-8-22(20)26/h4-5,7-14,18H,3,6,15-17H2,1-2H3,(H,25,27)/b14-11+/t18-/m1/s1
InChIKeyDRHSNBCLUVFGFB-GPZRYRNASA-N
MW456.56 g/mol
LogP3.30
Rot. Bonds9

About [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate (PubChem CID 2612003) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
PubChem CID2612003
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESCCC[C@@H](C)NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C24H28N2O5S/c1-3-6-18(2)25-23(27)17-31-24(28)14-11-19-9-12-21(13-10-19)32(29,30)26-16-15-20-7-4-5-8-22(20)26/h4-5,7-14,18H,3,6,15-17H2,1-2H3,(H,25,27)/b14-11+/t18-/m1/s1
InChIKeyDRHSNBCLUVFGFB-GPZRYRNASA-N
XLogP3.30
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2611960
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 16598013
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 4235920
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 5124233
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 28569989
(2,4-dichlorophenyl)methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2379550
[1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 42970548
methyl 4-[(E)-3-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethoxy]prop-1-enyl]benzoate
CID 8000063
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 16572266
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 39882351
(E)-N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1291625
(E)-N-cyclopropyl-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enamide
CID 17390889

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate (CID 2612003) is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate is CCC[C@@H](C)NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?
The InChIKey is DRHSNBCLUVFGFB-GPZRYRNASA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-3-6-18(2)25-23(27)17-31-24(28)14-11-19-9-12-21(13-10-19)32(29,30)26-16-15-20-7-4-5-8-22(20)26/h4-5,7-14,18H,3,6,15-17H2,1-2H3,(H,25,27)/b14-11+/t18-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate has a molecular weight of 456.56 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate is sourced from PubChem (CID 2612003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).