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

C25H27F2N7O — CID 18385055

IUPAC2-(3-aminopropyl)-4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-1,2,4-triazol-3-one
SMILESCn1cc(-c2nn(CCCN)c(=O)n2-c2cn(CCCN)c3ccc(F)cc23)c2cc(F)ccc21
InChIInChI=1S/C25H27F2N7O/c1-31-14-20(18-12-16(26)4-6-21(18)31)24-30-33(11-3-9-29)25(35)34(24)23-15-32(10-2-8-28)22-7-5-17(27)13-19(22)23/h4-7,12-15H,2-3,8-11,28-29H2,1H3
InChIKeyPNIGQWDRORAEAD-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.12
Rot. Bonds8

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

2-(3-aminopropyl)-4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-1,2,4-triazol-3-one (PubChem CID 18385055) has the molecular formula C25H27F2N7O and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-(3-aminopropyl)-4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(3-aminopropyl)-4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-1,2,4-triazol-3-one
PubChem CID18385055
Molecular FormulaC25H27F2N7O
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Name2-(3-aminopropyl)-4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-1,2,4-triazol-3-one
SMILESCn1cc(-c2nn(CCCN)c(=O)n2-c2cn(CCCN)c3ccc(F)cc23)c2cc(F)ccc21
InChIInChI=1S/C25H27F2N7O/c1-31-14-20(18-12-16(26)4-6-21(18)31)24-30-33(11-3-9-29)25(35)34(24)23-15-32(10-2-8-28)22-7-5-17(27)13-19(22)23/h4-7,12-15H,2-3,8-11,28-29H2,1H3
InChIKeyPNIGQWDRORAEAD-UHFFFAOYSA-N
XLogP3.12
TPSA101.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-[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)-5-fluoroindol-3-yl]-3-(1,5-dimethylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol
CID 174438341
4-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
CID 18385116
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-[(1S,3R)-3-[(dimethylamino)methyl]cyclopentyl]-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-2-(hydroxymethyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
CID 70156617
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
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,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

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-1,2,4-triazol-3-one?
The IUPAC name of 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) is 2-(3-aminopropyl)-4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(3-aminopropyl)-4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(3-aminopropyl)-4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-1,2,4-triazol-3-one is Cn1cc(-c2nn(CCCN)c(=O)n2-c2cn(CCCN)c3ccc(F)cc23)c2cc(F)ccc21.
What is the InChIKey of 2-(3-aminopropyl)-4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-1,2,4-triazol-3-one?
The InChIKey is PNIGQWDRORAEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7O/c1-31-14-20(18-12-16(26)4-6-21(18)31)24-30-33(11-3-9-29)25(35)34(24)23-15-32(10-2-8-28)22-7-5-17(27)13-19(22)23/h4-7,12-15H,2-3,8-11,28-29H2,1H3.
What are the key properties of 2-(3-aminopropyl)-4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-1,2,4-triazol-3-one?
2-(3-aminopropyl)-4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-1,2,4-triazol-3-one has a molecular weight of 479.54 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 18385055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).