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

C23H20F4N6O3 — CID 172816433

IUPAC4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid
SMILESNCCCn1cc(-n2c(-c3c[nH]c4ccccc34)n[nH]c2=O)c2cc(F)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19FN6O.C2HF3O2/c22-13-6-7-18-15(10-13)19(12-27(18)9-3-8-23)28-20(25-26-21(28)29)16-11-24-17-5-2-1-4-14(16)17;3-2(4,5)1(6)7/h1-2,4-7,10-12,24H,3,8-9,23H2,(H,26,29);(H,6,7)
InChIKeySWHBUXSQSDNYLX-UHFFFAOYSA-N
MW504.44 g/mol
LogP3.78
Rot. Bonds5

About 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

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 (PubChem CID 172816433) has the molecular formula C23H20F4N6O3 and a molecular weight of 504.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid
PubChem CID172816433
Molecular FormulaC23H20F4N6O3
Molecular Weight504.44 g/mol
Exact Mass504.15
IUPAC Name4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid
SMILESNCCCn1cc(-n2c(-c3c[nH]c4ccccc34)n[nH]c2=O)c2cc(F)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19FN6O.C2HF3O2/c22-13-6-7-18-15(10-13)19(12-27(18)9-3-8-23)28-20(25-26-21(28)29)16-11-24-17-5-2-1-4-14(16)17;3-2(4,5)1(6)7/h1-2,4-7,10-12,24H,3,8-9,23H2,(H,26,29);(H,6,7)
InChIKeySWHBUXSQSDNYLX-UHFFFAOYSA-N
XLogP3.78
TPSA134.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.44
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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
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-[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)-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
3-[1-(3-aminopropyl)-5-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410266
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
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
3-[1-(3-aminopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 16760314
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-[6-fluoro-1-(3-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410487
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCCCn1cc(-n2c(-c3c[nH]c4ccccc34)n[nH]c2=O)c2cc(F)ccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is SWHBUXSQSDNYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O.C2HF3O2/c22-13-6-7-18-15(10-13)19(12-27(18)9-3-8-23)28-20(25-26-21(28)29)16-11-24-17-5-2-1-4-14(16)17;3-2(4,5)1(6)7/h1-2,4-7,10-12,24H,3,8-9,23H2,(H,26,29);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 504.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 4 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-(1H-indol-3-yl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172816433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).