4-[2-(azidomethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one

C23H19FN8O — CID 18385286

IUPAC4-[2-(azidomethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
SMILESCn1cc(-c2n[nH]c(=O)n2-c2c3n(c4ccccc24)CC(CN=[N+]=[N-])C3)c2cc(F)ccc21
InChIInChI=1S/C23H19FN8O/c1-30-12-17(16-9-14(24)6-7-18(16)30)22-27-28-23(33)32(22)21-15-4-2-3-5-19(15)31-11-13(8-20(21)31)10-26-29-25/h2-7,9,12-13H,8,10-11H2,1H3,(H,28,33)
InChIKeyYQTBIHCWWOKJAB-UHFFFAOYSA-N
MW442.46 g/mol
LogP4.30
Rot. Bonds4

About 4-[2-(azidomethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one

4-[2-(azidomethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one (PubChem CID 18385286) has the molecular formula C23H19FN8O and a molecular weight of 442.46 g/mol. Its IUPAC name is 4-[2-(azidomethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[2-(azidomethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
PubChem CID18385286
Molecular FormulaC23H19FN8O
Molecular Weight442.46 g/mol
Exact Mass442.17
IUPAC Name4-[2-(azidomethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
SMILESCn1cc(-c2n[nH]c(=O)n2-c2c3n(c4ccccc24)CC(CN=[N+]=[N-])C3)c2cc(F)ccc21
InChIInChI=1S/C23H19FN8O/c1-30-12-17(16-9-14(24)6-7-18(16)30)22-27-28-23(33)32(22)21-15-4-2-3-5-19(15)31-11-13(8-20(21)31)10-26-29-25/h2-7,9,12-13H,8,10-11H2,1H3,(H,28,33)
InChIKeyYQTBIHCWWOKJAB-UHFFFAOYSA-N
XLogP4.30
TPSA109.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(1-cyclohexyl-5-fluoroindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
CID 142029456
3-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propyl-trimethylazanium bromide
CID 18385252
4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-[1-(2-fluoroethyl)indol-3-yl]-1H-1,2,4-triazol-5-one
CID 18385087
1-[2-(aminomethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]-3-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 23171559
4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(5-ethyl-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
CID 18385240
3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
CID 18385287
3-[[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]-N,N-dimethylbenzenecarboximidamide
CID 18337794
3-[[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]-N'-propan-2-ylbenzenecarboximidamide
CID 18385079
4-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
CID 18385116
4-(azidomethyl)-1-(5-fluoro-2-methylphenyl)pyrrolidin-2-one
CID 168656752
3-(5-fluoro-1-methylindol-3-yl)-4-[5-fluoro-1-[[3-(morpholine-4-carboximidoyl)phenyl]methyl]indol-3-yl]-1H-1,2,4-triazol-5-one
CID 18385049
5-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]pentanimidamide;2,2,2-trifluoroacetic acid
CID 18385176

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azidomethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[2-(azidomethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one (CID 18385286) is 4-[2-(azidomethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[2-(azidomethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[2-(azidomethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one is Cn1cc(-c2n[nH]c(=O)n2-c2c3n(c4ccccc24)CC(CN=[N+]=[N-])C3)c2cc(F)ccc21.
What is the InChIKey of 4-[2-(azidomethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is YQTBIHCWWOKJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN8O/c1-30-12-17(16-9-14(24)6-7-18(16)30)22-27-28-23(33)32(22)21-15-4-2-3-5-19(15)31-11-13(8-20(21)31)10-26-29-25/h2-7,9,12-13H,8,10-11H2,1H3,(H,28,33).
What are the key properties of 4-[2-(azidomethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one?
4-[2-(azidomethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 442.46 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azidomethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 18385286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).