3-(6-bromo-1-methylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione

C19H12BrN5O2 — CID 118727277

IUPAC3-(6-bromo-1-methylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccc(Br)cc21
InChIInChI=1S/C19H12BrN5O2/c1-24-9-12(11-6-5-10(20)8-13(11)24)15-16(19(27)21-18(15)26)17-23-22-14-4-2-3-7-25(14)17/h2-9H,1H3,(H,21,26,27)
InChIKeyPDBIEGSEZMJSOD-UHFFFAOYSA-N
MW422.24 g/mol
LogP2.55
Rot. Bonds2

About 3-(6-bromo-1-methylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione

3-(6-bromo-1-methylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione (PubChem CID 118727277) has the molecular formula C19H12BrN5O2 and a molecular weight of 422.24 g/mol. Its IUPAC name is 3-(6-bromo-1-methylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(6-bromo-1-methylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
PubChem CID118727277
Molecular FormulaC19H12BrN5O2
Molecular Weight422.24 g/mol
Exact Mass421.02
IUPAC Name3-(6-bromo-1-methylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccc(Br)cc21
InChIInChI=1S/C19H12BrN5O2/c1-24-9-12(11-6-5-10(20)8-13(11)24)15-16(19(27)21-18(15)26)17-23-22-14-4-2-3-7-25(14)17/h2-9H,1H3,(H,21,26,27)
InChIKeyPDBIEGSEZMJSOD-UHFFFAOYSA-N
XLogP2.55
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.24
LogP ≤ 52.55
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

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
3-(5-Bromo-1-methylindol-3-yl)-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione
CID 71735028
3-(1-Butylpyrazolo[5,4-b]pyridin-3-yl)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione
CID 141451167
3-(1-Ethylpyrazolo[5,4-b]pyridin-3-yl)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione
CID 141451170
3-[6-Fluoro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione
CID 141451172
3-[1-(3-Imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione
CID 141451182
3-[1-(3-Imidazol-1-ylpropyl)indol-3-yl]-1-methyl-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione
CID 141451185
3-[5-Fluoro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione
CID 141451189
3-(1,10-Diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-4-imidazo[1,2-b]pyridazin-3-ylpyrrole-2,5-dione
CID 44389517
3-[1-(4-Imidazol-1-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 45268307
3-(6-Bromo-1-(3-(1H-imidazol-1-yl)propyl)-1H-indol-3-yl)-4-(1H-pyrrolo[3,2-b]pyridin-1-yl)-1H-pyrrole-2,5-dione
CID 45268312
3-(1-Methylindol-3-yl)-4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione
CID 45268316

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-1-methylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(6-bromo-1-methylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione (CID 118727277) is 3-(6-bromo-1-methylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(6-bromo-1-methylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(6-bromo-1-methylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione is Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccc(Br)cc21.
What is the InChIKey of 3-(6-bromo-1-methylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione?
The InChIKey is PDBIEGSEZMJSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrN5O2/c1-24-9-12(11-6-5-10(20)8-13(11)24)15-16(19(27)21-18(15)26)17-23-22-14-4-2-3-7-25(14)17/h2-9H,1H3,(H,21,26,27).
What are the key properties of 3-(6-bromo-1-methylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione?
3-(6-bromo-1-methylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione has a molecular weight of 422.24 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-1-methylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 118727277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).