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

C31H27F2N7O2 — CID 18385049

IUPAC3-(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
SMILES[H]/N=C(/c1cccc(Cn2cc(-n3c(-c4cn(C)c5ccc(F)cc45)n[nH]c3=O)c3cc(F)ccc32)c1)N1CCOCC1
InChIInChI=1S/C31H27F2N7O2/c1-37-17-25(23-14-21(32)5-7-26(23)37)30-35-36-31(41)40(30)28-18-39(27-8-6-22(33)15-24(27)28)16-19-3-2-4-20(13-19)29(34)38-9-11-42-12-10-38/h2-8,13-15,17-18,34H,9-12,16H2,1H3,(H,36,41)/b34-29-
InChIKeyOAHKHFOEBQKJMD-BNIPGBBVSA-N
MW567.60 g/mol
LogP4.66
Rot. Bonds5

About 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

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 (PubChem CID 18385049) has the molecular formula C31H27F2N7O2 and a molecular weight of 567.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID18385049
Molecular FormulaC31H27F2N7O2
Molecular Weight567.60 g/mol
Exact Mass567.22
IUPAC Name3-(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
SMILES[H]/N=C(/c1cccc(Cn2cc(-n3c(-c4cn(C)c5ccc(F)cc45)n[nH]c3=O)c3cc(F)ccc32)c1)N1CCOCC1
InChIInChI=1S/C31H27F2N7O2/c1-37-17-25(23-14-21(32)5-7-26(23)37)30-35-36-31(41)40(30)28-18-39(27-8-6-22(33)15-24(27)28)16-19-3-2-4-20(13-19)29(34)38-9-11-42-12-10-38/h2-8,13-15,17-18,34H,9-12,16H2,1H3,(H,36,41)/b34-29-
InChIKeyOAHKHFOEBQKJMD-BNIPGBBVSA-N
XLogP4.66
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.60
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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-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]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
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-cyclohexyl-5-fluoroindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
CID 142029456
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
4-[1-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde
CID 174453137
6-fluoro-1-methyl-3-(morpholine-4-carbonyl)quinolin-4-one
CID 30133338
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-[2-(azidomethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
CID 18385286

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(/c1cccc(Cn2cc(-n3c(-c4cn(C)c5ccc(F)cc45)n[nH]c3=O)c3cc(F)ccc32)c1)N1CCOCC1.
What is the InChIKey of 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?
The InChIKey is OAHKHFOEBQKJMD-BNIPGBBVSA-N. The full InChI is InChI=1S/C31H27F2N7O2/c1-37-17-25(23-14-21(32)5-7-26(23)37)30-35-36-31(41)40(30)28-18-39(27-8-6-22(33)15-24(27)28)16-19-3-2-4-20(13-19)29(34)38-9-11-42-12-10-38/h2-8,13-15,17-18,34H,9-12,16H2,1H3,(H,36,41)/b34-29-.
What are the key properties of 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?
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 has a molecular weight of 567.60 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18385049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).