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

C23H26N2O5S — CID 2571370

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3CCc4ccccc43)CC2)cc1
InChIInChI=1S/C23H26N2O5S/c1-17-6-8-20(9-7-17)31(28,29)24-13-10-19(11-14-24)23(27)30-16-22(26)25-15-12-18-4-2-3-5-21(18)25/h2-9,19H,10-16H2,1H3
InChIKeyAXZLTZBHBUTXEI-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.53
Rot. Bonds5

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

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 2571370) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID2571370
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3CCc4ccccc43)CC2)cc1
InChIInChI=1S/C23H26N2O5S/c1-17-6-8-20(9-7-17)31(28,29)24-13-10-19(11-14-24)23(27)30-16-22(26)25-15-12-18-4-2-3-5-21(18)25/h2-9,19H,10-16H2,1H3
InChIKeyAXZLTZBHBUTXEI-UHFFFAOYSA-N
XLogP2.53
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (CID 2571370) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3CCc4ccccc43)CC2)cc1.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is AXZLTZBHBUTXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-17-6-8-20(9-7-17)31(28,29)24-13-10-19(11-14-24)23(27)30-16-22(26)25-15-12-18-4-2-3-5-21(18)25/h2-9,19H,10-16H2,1H3.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 442.54 g/mol, XLogP of 2.53, 5 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-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2571370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).