[2-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-oxoethyl] 1H-indole-3-carboxylate

C22H19N3O3 — CID 9380674

IUPAC[2-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-oxoethyl] 1H-indole-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2c[nH]c3ccccc23)c(C)n1-c1ccccn1
InChIInChI=1S/C22H19N3O3/c1-14-11-17(15(2)25(14)21-9-5-6-10-23-21)20(26)13-28-22(27)18-12-24-19-8-4-3-7-16(18)19/h3-12,24H,13H2,1-2H3
InChIKeyQYXWHGCJVILGJX-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.01
Rot. Bonds5

About [2-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-oxoethyl] 1H-indole-3-carboxylate

[2-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-oxoethyl] 1H-indole-3-carboxylate (PubChem CID 9380674) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-oxoethyl] 1H-indole-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-oxoethyl] 1H-indole-3-carboxylate
PubChem CID9380674
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name[2-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-oxoethyl] 1H-indole-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2c[nH]c3ccccc23)c(C)n1-c1ccccn1
InChIInChI=1S/C22H19N3O3/c1-14-11-17(15(2)25(14)21-9-5-6-10-23-21)20(26)13-28-22(27)18-12-24-19-8-4-3-7-16(18)19/h3-12,24H,13H2,1-2H3
InChIKeyQYXWHGCJVILGJX-UHFFFAOYSA-N
XLogP4.01
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-oxoethyl] 1H-indole-3-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-oxoethyl] 1H-indole-3-carboxylate (CID 9380674) is [2-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-oxoethyl] 1H-indole-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-oxoethyl] 1H-indole-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-oxoethyl] 1H-indole-3-carboxylate is Cc1cc(C(=O)COC(=O)c2c[nH]c3ccccc23)c(C)n1-c1ccccn1.
What is the InChIKey of [2-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-oxoethyl] 1H-indole-3-carboxylate?
The InChIKey is QYXWHGCJVILGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-14-11-17(15(2)25(14)21-9-5-6-10-23-21)20(26)13-28-22(27)18-12-24-19-8-4-3-7-16(18)19/h3-12,24H,13H2,1-2H3.
What are the key properties of [2-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-oxoethyl] 1H-indole-3-carboxylate?
[2-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-oxoethyl] 1H-indole-3-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-oxoethyl] 1H-indole-3-carboxylate is sourced from PubChem (CID 9380674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).