[2-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl] thiomorpholine-4-carboxylate

C22H23N3O3S — CID 166631515

IUPAC[2-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl] thiomorpholine-4-carboxylate
SMILESO=C(NCCc1c[nH]c2ccccc12)c1ccccc1OC(=O)N1CCSCC1
InChIInChI=1S/C22H23N3O3S/c26-21(23-10-9-16-15-24-19-7-3-1-5-17(16)19)18-6-2-4-8-20(18)28-22(27)25-11-13-29-14-12-25/h1-8,15,24H,9-14H2,(H,23,26)
InChIKeyHAIHLJAYGYHXQB-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.69
Rot. Bonds5

About [2-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl] thiomorpholine-4-carboxylate

[2-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl] thiomorpholine-4-carboxylate (PubChem CID 166631515) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is [2-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl] thiomorpholine-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl] thiomorpholine-4-carboxylate
PubChem CID166631515
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name[2-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl] thiomorpholine-4-carboxylate
SMILESO=C(NCCc1c[nH]c2ccccc12)c1ccccc1OC(=O)N1CCSCC1
InChIInChI=1S/C22H23N3O3S/c26-21(23-10-9-16-15-24-19-7-3-1-5-17(16)19)18-6-2-4-8-20(18)28-22(27)25-11-13-29-14-12-25/h1-8,15,24H,9-14H2,(H,23,26)
InChIKeyHAIHLJAYGYHXQB-UHFFFAOYSA-N
XLogP3.69
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl] thiomorpholine-4-carboxylate?
The IUPAC name of [2-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl] thiomorpholine-4-carboxylate (CID 166631515) is [2-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl] thiomorpholine-4-carboxylate.
What is the SMILES notation for [2-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl] thiomorpholine-4-carboxylate?
The canonical SMILES for [2-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl] thiomorpholine-4-carboxylate is O=C(NCCc1c[nH]c2ccccc12)c1ccccc1OC(=O)N1CCSCC1.
What is the InChIKey of [2-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl] thiomorpholine-4-carboxylate?
The InChIKey is HAIHLJAYGYHXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c26-21(23-10-9-16-15-24-19-7-3-1-5-17(16)19)18-6-2-4-8-20(18)28-22(27)25-11-13-29-14-12-25/h1-8,15,24H,9-14H2,(H,23,26).
What are the key properties of [2-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl] thiomorpholine-4-carboxylate?
[2-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl] thiomorpholine-4-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl] thiomorpholine-4-carboxylate is sourced from PubChem (CID 166631515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).