[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate

C21H18N2O3S — CID 7736542

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESCc1ccc(-c2nc(C(=O)OCC(=O)N3CCc4ccccc43)cs2)cc1
InChIInChI=1S/C21H18N2O3S/c1-14-6-8-16(9-7-14)20-22-17(13-27-20)21(25)26-12-19(24)23-11-10-15-4-2-3-5-18(15)23/h2-9,13H,10-12H2,1H3
InChIKeyROVJQXVBDJOFHI-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.86
Rot. Bonds4

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 7736542) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID7736542
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESCc1ccc(-c2nc(C(=O)OCC(=O)N3CCc4ccccc43)cs2)cc1
InChIInChI=1S/C21H18N2O3S/c1-14-6-8-16(9-7-14)20-22-17(13-27-20)21(25)26-12-19(24)23-11-10-15-4-2-3-5-18(15)23/h2-9,13H,10-12H2,1H3
InChIKeyROVJQXVBDJOFHI-UHFFFAOYSA-N
XLogP3.86
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 3289831
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 42446751
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] pyrazine-2-carboxylate
CID 2715390
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734786
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 23933527
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736604
1-(2,3-dihydroindol-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone
CID 2095629
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] furan-2-carboxylate
CID 2429900
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801126
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507117
[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 37323273
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate
CID 4044889

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate (CID 7736542) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate is Cc1ccc(-c2nc(C(=O)OCC(=O)N3CCc4ccccc43)cs2)cc1.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is ROVJQXVBDJOFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-14-6-8-16(9-7-14)20-22-17(13-27-20)21(25)26-12-19(24)23-11-10-15-4-2-3-5-18(15)23/h2-9,13H,10-12H2,1H3.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 7736542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).