[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate

C23H21N3O6S — CID 16598013

IUPAC[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESCc1cc(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)on1
InChIInChI=1S/C23H21N3O6S/c1-16-14-22(32-25-16)24-21(27)15-31-23(28)11-8-17-6-9-19(10-7-17)33(29,30)26-13-12-18-4-2-3-5-20(18)26/h2-11,14H,12-13,15H2,1H3,(H,24,27)/b11-8+
InChIKeyBPVVIGYYLOZILD-DHZHZOJOSA-N
MW467.50 g/mol
LogP2.93
Rot. Bonds7

About [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate

[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate (PubChem CID 16598013) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
PubChem CID16598013
Molecular FormulaC23H21N3O6S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Name[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESCc1cc(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)on1
InChIInChI=1S/C23H21N3O6S/c1-16-14-22(32-25-16)24-21(27)15-31-23(28)11-8-17-6-9-19(10-7-17)33(29,30)26-13-12-18-4-2-3-5-20(18)26/h2-11,14H,12-13,15H2,1H3,(H,24,27)/b11-8+
InChIKeyBPVVIGYYLOZILD-DHZHZOJOSA-N
XLogP2.93
TPSA118.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2612003
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2611960
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 28569989
[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-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 4235920
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 16579402
[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
[1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 42970548
(2,4-dichlorophenyl)methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2379550
(E)-N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1291625
[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate
CID 2487069
2-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]-N-(2,6-dimethylphenyl)acetamide
CID 3953512

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?
The IUPAC name of [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) is [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate is Cc1cc(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)on1.
What is the InChIKey of [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?
The InChIKey is BPVVIGYYLOZILD-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H21N3O6S/c1-16-14-22(32-25-16)24-21(27)15-31-23(28)11-8-17-6-9-19(10-7-17)33(29,30)26-13-12-18-4-2-3-5-20(18)26/h2-11,14H,12-13,15H2,1H3,(H,24,27)/b11-8+.
What are the key properties of [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate has a molecular weight of 467.50 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate is sourced from PubChem (CID 16598013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).