4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-[1-(2-fluoroethyl)indol-3-yl]-1H-1,2,4-triazol-5-one

C23H22F2N6O — CID 18385087

IUPAC4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-[1-(2-fluoroethyl)indol-3-yl]-1H-1,2,4-triazol-5-one
SMILESNCCCn1cc(-n2c(-c3cn(CCF)c4ccccc34)n[nH]c2=O)c2cc(F)ccc21
InChIInChI=1S/C23H22F2N6O/c24-8-11-30-13-18(16-4-1-2-5-19(16)30)22-27-28-23(32)31(22)21-14-29(10-3-9-26)20-7-6-15(25)12-17(20)21/h1-2,4-7,12-14H,3,8-11,26H2,(H,28,32)
InChIKeyARHSKJRNXPFFLG-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.59
Rot. Bonds7

About 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-[1-(2-fluoroethyl)indol-3-yl]-1H-1,2,4-triazol-5-one

4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-[1-(2-fluoroethyl)indol-3-yl]-1H-1,2,4-triazol-5-one (PubChem CID 18385087) has the molecular formula C23H22F2N6O and a molecular weight of 436.47 g/mol. Its IUPAC name is 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-[1-(2-fluoroethyl)indol-3-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-[1-(2-fluoroethyl)indol-3-yl]-1H-1,2,4-triazol-5-one
PubChem CID18385087
Molecular FormulaC23H22F2N6O
Molecular Weight436.47 g/mol
Exact Mass436.18
IUPAC Name4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-[1-(2-fluoroethyl)indol-3-yl]-1H-1,2,4-triazol-5-one
SMILESNCCCn1cc(-n2c(-c3cn(CCF)c4ccccc34)n[nH]c2=O)c2cc(F)ccc21
InChIInChI=1S/C23H22F2N6O/c24-8-11-30-13-18(16-4-1-2-5-19(16)30)22-27-28-23(32)31(22)21-14-29(10-3-9-26)20-7-6-15(25)12-17(20)21/h1-2,4-7,12-14H,3,8-11,26H2,(H,28,32)
InChIKeyARHSKJRNXPFFLG-UHFFFAOYSA-N
XLogP3.59
TPSA86.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(5-ethyl-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
CID 18385240
4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid
CID 172816433
4-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
CID 18385116
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
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
2-(3-aminopropyl)-4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-1,2,4-triazol-3-one
CID 18385055
4-[5-chloro-3-[3-(5-chloro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]butanamide
CID 18385026
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
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
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-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
3-(3-phenylindol-1-yl)propan-1-amine
CID 15134122

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-[1-(2-fluoroethyl)indol-3-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-[1-(2-fluoroethyl)indol-3-yl]-1H-1,2,4-triazol-5-one (CID 18385087) is 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-[1-(2-fluoroethyl)indol-3-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-[1-(2-fluoroethyl)indol-3-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-[1-(2-fluoroethyl)indol-3-yl]-1H-1,2,4-triazol-5-one is NCCCn1cc(-n2c(-c3cn(CCF)c4ccccc34)n[nH]c2=O)c2cc(F)ccc21.
What is the InChIKey of 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-[1-(2-fluoroethyl)indol-3-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is ARHSKJRNXPFFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O/c24-8-11-30-13-18(16-4-1-2-5-19(16)30)22-27-28-23(32)31(22)21-14-29(10-3-9-26)20-7-6-15(25)12-17(20)21/h1-2,4-7,12-14H,3,8-11,26H2,(H,28,32).
What are the key properties of 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-[1-(2-fluoroethyl)indol-3-yl]-1H-1,2,4-triazol-5-one?
4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-[1-(2-fluoroethyl)indol-3-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 436.47 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-[1-(2-fluoroethyl)indol-3-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 18385087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).