3-(1-butylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione

C22H19N5O2 — CID 118727280

IUPAC3-(1-butylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
SMILESCCCCn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C22H19N5O2/c1-2-3-11-26-13-15(14-8-4-5-9-16(14)26)18-19(22(29)23-21(18)28)20-25-24-17-10-6-7-12-27(17)20/h4-10,12-13H,2-3,11H2,1H3,(H,23,28,29)
InChIKeyPDEMGOQKRKZNLG-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.05
Rot. Bonds5

About 3-(1-butylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione

3-(1-butylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione (PubChem CID 118727280) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 3-(1-butylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-butylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
PubChem CID118727280
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name3-(1-butylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
SMILESCCCCn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C22H19N5O2/c1-2-3-11-26-13-15(14-8-4-5-9-16(14)26)18-19(22(29)23-21(18)28)20-25-24-17-10-6-7-12-27(17)20/h4-10,12-13H,2-3,11H2,1H3,(H,23,28,29)
InChIKeyPDEMGOQKRKZNLG-UHFFFAOYSA-N
XLogP3.05
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-butylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(1-butylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione (CID 118727280) is 3-(1-butylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-butylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1-butylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione is CCCCn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-(1-butylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione?
The InChIKey is PDEMGOQKRKZNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-2-3-11-26-13-15(14-8-4-5-9-16(14)26)18-19(22(29)23-21(18)28)20-25-24-17-10-6-7-12-27(17)20/h4-10,12-13H,2-3,11H2,1H3,(H,23,28,29).
What are the key properties of 3-(1-butylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione?
3-(1-butylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione has a molecular weight of 385.43 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 118727280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).