5-bromo-1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]indole-2,3-dione

C21H14BrN5O4 — CID 70684439

IUPAC5-bromo-1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCn2cc(CN3C(=O)C(=O)c4cc(Br)ccc43)nn2)c2ccccc21
InChIInChI=1S/C21H14BrN5O4/c22-12-5-6-17-15(9-12)19(29)21(31)27(17)11-13-10-25(24-23-13)7-8-26-16-4-2-1-3-14(16)18(28)20(26)30/h1-6,9-10H,7-8,11H2
InChIKeyBLDLXYHVTPMYTB-UHFFFAOYSA-N
MW480.28 g/mol
LogP2.00
Rot. Bonds5

About 5-bromo-1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]indole-2,3-dione

5-bromo-1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]indole-2,3-dione (PubChem CID 70684439) has the molecular formula C21H14BrN5O4 and a molecular weight of 480.28 g/mol. Its IUPAC name is 5-bromo-1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]indole-2,3-dione
PubChem CID70684439
Molecular FormulaC21H14BrN5O4
Molecular Weight480.28 g/mol
Exact Mass479.02
IUPAC Name5-bromo-1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCn2cc(CN3C(=O)C(=O)c4cc(Br)ccc43)nn2)c2ccccc21
InChIInChI=1S/C21H14BrN5O4/c22-12-5-6-17-15(9-12)19(29)21(31)27(17)11-13-10-25(24-23-13)7-8-26-16-4-2-1-3-14(16)18(28)20(26)30/h1-6,9-10H,7-8,11H2
InChIKeyBLDLXYHVTPMYTB-UHFFFAOYSA-N
XLogP2.00
TPSA105.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]indole-2,3-dione?
The IUPAC name of 5-bromo-1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]indole-2,3-dione (CID 70684439) is 5-bromo-1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 5-bromo-1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]indole-2,3-dione?
The canonical SMILES for 5-bromo-1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]indole-2,3-dione is O=C1C(=O)N(CCn2cc(CN3C(=O)C(=O)c4cc(Br)ccc43)nn2)c2ccccc21.
What is the InChIKey of 5-bromo-1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]indole-2,3-dione?
The InChIKey is BLDLXYHVTPMYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN5O4/c22-12-5-6-17-15(9-12)19(29)21(31)27(17)11-13-10-25(24-23-13)7-8-26-16-4-2-1-3-14(16)18(28)20(26)30/h1-6,9-10H,7-8,11H2.
What are the key properties of 5-bromo-1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]indole-2,3-dione?
5-bromo-1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]indole-2,3-dione has a molecular weight of 480.28 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 70684439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).