[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate

C21H22N2O4S — CID 8697303

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc21)C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C21H22N2O4S/c24-19(23-12-9-15-4-1-2-5-17(15)23)14-27-21(26)16-7-10-22(11-8-16)20(25)18-6-3-13-28-18/h1-6,13,16H,7-12,14H2
InChIKeyJDBWIQKNJCKXEQ-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.73
Rot. Bonds4

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate (PubChem CID 8697303) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
PubChem CID8697303
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc21)C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C21H22N2O4S/c24-19(23-12-9-15-4-1-2-5-17(15)23)14-27-21(26)16-7-10-22(11-8-16)20(25)18-6-3-13-28-18/h1-6,13,16H,7-12,14H2
InChIKeyJDBWIQKNJCKXEQ-UHFFFAOYSA-N
XLogP2.73
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 26026073
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7899074
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-butanoylpiperidine-4-carboxylate
CID 86826616
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8698171
[2-(benzylcarbamoylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 27542218
1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 750217
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697575
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1'R,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
CID 50986049
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697684
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697615
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 55475638
1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 760311

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate (CID 8697303) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate is O=C(OCC(=O)N1CCc2ccccc21)C1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is JDBWIQKNJCKXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c24-19(23-12-9-15-4-1-2-5-17(15)23)14-27-21(26)16-7-10-22(11-8-16)20(25)18-6-3-13-28-18/h1-6,13,16H,7-12,14H2.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 2.73, 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] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 8697303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).