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

C19H14BrFN4O3 — CID 138984635

IUPAC5-bromo-1-[[1-[(2-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]methyl]indole-2,3-dione
SMILESCOc1ccc(F)c(Cn2cc(CN3C(=O)C(=O)c4cc(Br)ccc43)nn2)c1
InChIInChI=1S/C19H14BrFN4O3/c1-28-14-3-4-16(21)11(6-14)8-24-9-13(22-23-24)10-25-17-5-2-12(20)7-15(17)18(26)19(25)27/h2-7,9H,8,10H2,1H3
InChIKeyYRRBIMUNDFAXSH-UHFFFAOYSA-N
MW445.25 g/mol
LogP2.97
Rot. Bonds5

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

5-bromo-1-[[1-[(2-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]methyl]indole-2,3-dione (PubChem CID 138984635) has the molecular formula C19H14BrFN4O3 and a molecular weight of 445.25 g/mol. Its IUPAC name is 5-bromo-1-[[1-[(2-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-[[1-[(2-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]methyl]indole-2,3-dione
PubChem CID138984635
Molecular FormulaC19H14BrFN4O3
Molecular Weight445.25 g/mol
Exact Mass444.02
IUPAC Name5-bromo-1-[[1-[(2-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]methyl]indole-2,3-dione
SMILESCOc1ccc(F)c(Cn2cc(CN3C(=O)C(=O)c4cc(Br)ccc43)nn2)c1
InChIInChI=1S/C19H14BrFN4O3/c1-28-14-3-4-16(21)11(6-14)8-24-9-13(22-23-24)10-25-17-5-2-12(20)7-15(17)18(26)19(25)27/h2-7,9H,8,10H2,1H3
InChIKeyYRRBIMUNDFAXSH-UHFFFAOYSA-N
XLogP2.97
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.25
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-bromo-1-[[1-[(2-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]methyl]indole-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5-bromo-2-fluorophenyl)methyl]-5-fluoroindole-2,3-dione
CID 28549088
1-[(5-bromo-3-pyridinyl)methyl]-5-methoxyindole-2,3-dione
CID 104798464
4-(bromomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole
CID 102878737
5-bromo-1-[(2,3-difluorophenyl)methyl]indole-2,3-dione
CID 43658958
1-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione
CID 141372263
[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]methanamine
CID 65326569
3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid
CID 107460880
trifluoro-[(5-methoxy-2,3-dioxoindol-1-yl)methyl]boranuide
CID 63702848
5-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538718
5-methoxy-1-(methoxymethyl)indole-2,3-dione
CID 129354242
2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
CID 134941621
5-bromo-1-[(4-chloro-3-fluorophenyl)methyl]indole-2,3-dione
CID 107882127

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[[1-[(2-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]methyl]indole-2,3-dione?
The IUPAC name of 5-bromo-1-[[1-[(2-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]methyl]indole-2,3-dione (CID 138984635) is 5-bromo-1-[[1-[(2-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 5-bromo-1-[[1-[(2-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]methyl]indole-2,3-dione?
The canonical SMILES for 5-bromo-1-[[1-[(2-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]methyl]indole-2,3-dione is COc1ccc(F)c(Cn2cc(CN3C(=O)C(=O)c4cc(Br)ccc43)nn2)c1.
What is the InChIKey of 5-bromo-1-[[1-[(2-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]methyl]indole-2,3-dione?
The InChIKey is YRRBIMUNDFAXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFN4O3/c1-28-14-3-4-16(21)11(6-14)8-24-9-13(22-23-24)10-25-17-5-2-12(20)7-15(17)18(26)19(25)27/h2-7,9H,8,10H2,1H3.
What are the key properties of 5-bromo-1-[[1-[(2-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]methyl]indole-2,3-dione?
5-bromo-1-[[1-[(2-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]methyl]indole-2,3-dione has a molecular weight of 445.25 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[[1-[(2-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 138984635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).