[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate

C21H15N3O3 — CID 18777091

IUPAC[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate
SMILESO=C(OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1cnccn1
InChIInChI=1S/C21H15N3O3/c25-19(16-12-24-17-9-5-4-8-15(16)17)20(14-6-2-1-3-7-14)27-21(26)18-13-22-10-11-23-18/h1-13,20,24H
InChIKeyPYBZYNVUMLXJTJ-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.74
Rot. Bonds5

About [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate

[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate (PubChem CID 18777091) has the molecular formula C21H15N3O3 and a molecular weight of 357.37 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate
PubChem CID18777091
Molecular FormulaC21H15N3O3
Molecular Weight357.37 g/mol
Exact Mass357.11
IUPAC Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate
SMILESO=C(OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1cnccn1
InChIInChI=1S/C21H15N3O3/c25-19(16-12-24-17-9-5-4-8-15(16)17)20(14-6-2-1-3-7-14)27-21(26)18-13-22-10-11-23-18/h1-13,20,24H
InChIKeyPYBZYNVUMLXJTJ-UHFFFAOYSA-N
XLogP3.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate (CID 18777091) is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate is O=C(OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1cnccn1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate?
The InChIKey is PYBZYNVUMLXJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3/c25-19(16-12-24-17-9-5-4-8-15(16)17)20(14-6-2-1-3-7-14)27-21(26)18-13-22-10-11-23-18/h1-13,20,24H.
What are the key properties of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate?
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 18777091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).