4-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one

C29H27FN6O2 — CID 18385116

IUPAC4-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
SMILESCn1cc(-c2n[nH]c(=O)n2-c2cn(CCCN)c3cc(OCc4ccccc4)ccc23)c2cc(F)ccc21
InChIInChI=1S/C29H27FN6O2/c1-34-16-24(23-14-20(30)8-11-25(23)34)28-32-33-29(37)36(28)27-17-35(13-5-12-31)26-15-21(9-10-22(26)27)38-18-19-6-3-2-4-7-19/h2-4,6-11,14-17H,5,12-13,18,31H2,1H3,(H,33,37)
InChIKeyCDPVXHUOBSGVSE-UHFFFAOYSA-N
MW510.57 g/mol
LogP4.74
Rot. Bonds8

About 4-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one

4-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one (PubChem CID 18385116) has the molecular formula C29H27FN6O2 and a molecular weight of 510.57 g/mol. Its IUPAC name is 4-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
PubChem CID18385116
Molecular FormulaC29H27FN6O2
Molecular Weight510.57 g/mol
Exact Mass510.22
IUPAC Name4-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
SMILESCn1cc(-c2n[nH]c(=O)n2-c2cn(CCCN)c3cc(OCc4ccccc4)ccc23)c2cc(F)ccc21
InChIInChI=1S/C29H27FN6O2/c1-34-16-24(23-14-20(30)8-11-25(23)34)28-32-33-29(37)36(28)27-17-35(13-5-12-31)26-15-21(9-10-22(26)27)38-18-19-6-3-2-4-7-19/h2-4,6-11,14-17H,5,12-13,18,31H2,1H3,(H,33,37)
InChIKeyCDPVXHUOBSGVSE-UHFFFAOYSA-N
XLogP4.74
TPSA95.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(1H-indol-3-yl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid
CID 172816433
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-[[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-[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-cyclohexyl-5-fluoroindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
CID 142029456
acetic acid;7-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-1,5-dihydropyrazolo[3,4-g]quinoxalin-6-one
CID 18419108
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
2-(3-aminopropyl)-6-phenylmethoxyisoquinolin-1-one
CID 93211333
acetic acid;9-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one
CID 18419321

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one (CID 18385116) is 4-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one is Cn1cc(-c2n[nH]c(=O)n2-c2cn(CCCN)c3cc(OCc4ccccc4)ccc23)c2cc(F)ccc21.
What is the InChIKey of 4-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is CDPVXHUOBSGVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O2/c1-34-16-24(23-14-20(30)8-11-25(23)34)28-32-33-29(37)36(28)27-17-35(13-5-12-31)26-15-21(9-10-22(26)27)38-18-19-6-3-2-4-7-19/h2-4,6-11,14-17H,5,12-13,18,31H2,1H3,(H,33,37).
What are the key properties of 4-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one?
4-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 510.57 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 18385116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).