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

C24H25FN6O — CID 18385240

IUPAC4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(5-ethyl-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
SMILESCCc1ccc2c(c1)c(-c1n[nH]c(=O)n1-c1cn(CCCN)c3ccc(F)cc13)cn2C
InChIInChI=1S/C24H25FN6O/c1-3-15-5-7-20-17(11-15)19(13-29(20)2)23-27-28-24(32)31(23)22-14-30(10-4-9-26)21-8-6-16(25)12-18(21)22/h5-8,11-14H,3-4,9-10,26H2,1-2H3,(H,28,32)
InChIKeyBMYUMJDYLSRZNM-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.72
Rot. Bonds6

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

4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(5-ethyl-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one (PubChem CID 18385240) has the molecular formula C24H25FN6O and a molecular weight of 432.50 g/mol. Its IUPAC name is 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(5-ethyl-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(5-ethyl-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
PubChem CID18385240
Molecular FormulaC24H25FN6O
Molecular Weight432.50 g/mol
Exact Mass432.21
IUPAC Name4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(5-ethyl-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
SMILESCCc1ccc2c(c1)c(-c1n[nH]c(=O)n1-c1cn(CCCN)c3ccc(F)cc13)cn2C
InChIInChI=1S/C24H25FN6O/c1-3-15-5-7-20-17(11-15)19(13-29(20)2)23-27-28-24(32)31(23)22-14-30(10-4-9-26)21-8-6-16(25)12-18(21)22/h5-8,11-14H,3-4,9-10,26H2,1-2H3,(H,28,32)
InChIKeyBMYUMJDYLSRZNM-UHFFFAOYSA-N
XLogP3.72
TPSA86.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-[1-(2-fluoroethyl)indol-3-yl]-1H-1,2,4-triazol-5-one
CID 18385087
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)-6-phenylmethoxyindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
CID 18385116
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
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
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
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
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-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]methyl]-N,N-dimethylbenzenecarboximidamide
CID 18337794
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
4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(1,5-dimethylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol
CID 174438341

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(5-ethyl-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(5-ethyl-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one (CID 18385240) is 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(5-ethyl-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(5-ethyl-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(5-ethyl-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one is CCc1ccc2c(c1)c(-c1n[nH]c(=O)n1-c1cn(CCCN)c3ccc(F)cc13)cn2C.
What is the InChIKey of 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(5-ethyl-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is BMYUMJDYLSRZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O/c1-3-15-5-7-20-17(11-15)19(13-29(20)2)23-27-28-24(32)31(23)22-14-30(10-4-9-26)21-8-6-16(25)12-18(21)22/h5-8,11-14H,3-4,9-10,26H2,1-2H3,(H,28,32).
What are the key properties of 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(5-ethyl-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one?
4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(5-ethyl-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 432.50 g/mol, XLogP of 3.72, 6 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-(5-ethyl-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 18385240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).