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

C21H17N5O2 — CID 118727281

IUPAC3-(1-propan-2-ylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
SMILESCC(C)n1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C21H17N5O2/c1-12(2)26-11-14(13-7-3-4-8-15(13)26)17-18(21(28)22-20(17)27)19-24-23-16-9-5-6-10-25(16)19/h3-12H,1-2H3,(H,22,27,28)
InChIKeyFTYIWUCMIWVTLG-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.83
Rot. Bonds3

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

3-(1-propan-2-ylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione (PubChem CID 118727281) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-(1-propan-2-ylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-propan-2-ylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
PubChem CID118727281
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC Name3-(1-propan-2-ylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
SMILESCC(C)n1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C21H17N5O2/c1-12(2)26-11-14(13-7-3-4-8-15(13)26)17-18(21(28)22-20(17)27)19-24-23-16-9-5-6-10-25(16)19/h3-12H,1-2H3,(H,22,27,28)
InChIKeyFTYIWUCMIWVTLG-UHFFFAOYSA-N
XLogP2.83
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Bisindolylmaleimide 13
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Ripk1-IN-19
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Syk-IN-4
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3-(1-methyl-1H-indol-3-yl)-4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl}-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327669
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CID 91895715
1-[(3R)-3-[4-amino-3-(1-methylindol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 137348469

Frequently Asked Questions

What is the IUPAC name of 3-(1-propan-2-ylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(1-propan-2-ylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione (CID 118727281) is 3-(1-propan-2-ylindol-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-propan-2-ylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1-propan-2-ylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione is CC(C)n1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-(1-propan-2-ylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione?
The InChIKey is FTYIWUCMIWVTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2/c1-12(2)26-11-14(13-7-3-4-8-15(13)26)17-18(21(28)22-20(17)27)19-24-23-16-9-5-6-10-25(16)19/h3-12H,1-2H3,(H,22,27,28).
What are the key properties of 3-(1-propan-2-ylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione?
3-(1-propan-2-ylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione has a molecular weight of 371.40 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propan-2-ylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 118727281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).