5-[[4-(2,2-difluoroethyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzenecarboximidamide

C17H13F4N3O — CID 167504472

IUPAC5-[[4-(2,2-difluoroethyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Oc2c(F)cc3[nH]ccc3c2CC(F)F)ccc1F
InChIInChI=1S/C17H13F4N3O/c18-12-2-1-8(5-11(12)17(22)23)25-16-10(6-15(20)21)9-3-4-24-14(9)7-13(16)19/h1-5,7,15,24H,6H2,(H3,22,23)
InChIKeyLRLVQIPOQJYZCZ-UHFFFAOYSA-N
MW351.30 g/mol
LogP4.33
Rot. Bonds5

About 5-[[4-(2,2-difluoroethyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzenecarboximidamide

5-[[4-(2,2-difluoroethyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzenecarboximidamide (PubChem CID 167504472) has the molecular formula C17H13F4N3O and a molecular weight of 351.30 g/mol. Its IUPAC name is 5-[[4-(2,2-difluoroethyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name5-[[4-(2,2-difluoroethyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzenecarboximidamide
PubChem CID167504472
Molecular FormulaC17H13F4N3O
Molecular Weight351.30 g/mol
Exact Mass351.10
IUPAC Name5-[[4-(2,2-difluoroethyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Oc2c(F)cc3[nH]ccc3c2CC(F)F)ccc1F
InChIInChI=1S/C17H13F4N3O/c18-12-2-1-8(5-11(12)17(22)23)25-16-10(6-15(20)21)9-3-4-24-14(9)7-13(16)19/h1-5,7,15,24H,6H2,(H3,22,23)
InChIKeyLRLVQIPOQJYZCZ-UHFFFAOYSA-N
XLogP4.33
TPSA74.89 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

5-[[4-(azidomethyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzenecarboximidamide
CID 171076713
methyl 3-[5-(3-carbamimidoyl-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]-2,2-dimethylpropanoate
CID 171078351
5-[[4-(2-ethoxyethenyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzenecarboximidamide
CID 167504458
4-(2,2-difluoroethyl)-6-fluoro-5-methoxy-1H-indole
CID 167505603
1-[2-fluoro-5-[(6-fluoro-4-prop-2-enyl-1H-indol-5-yl)oxy]phenyl]ethanone
CID 171078931
5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorobenzamide
CID 171077936
2-fluoro-5-[[6-fluoro-4-(2-hydroxyethyl)-1H-indol-5-yl]oxy]benzonitrile
CID 171078652
methyl 2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]benzoate
CID 167504860
2-fluoro-5-[(6-fluoro-4-prop-2-enyl-1H-indol-5-yl)oxy]benzonitrile
CID 171078040
ethyl 2-[6-fluoro-5-[[2-(C-methylsulfanylcarbonimidoyl)-4-pyridinyl]oxy]-1H-indol-4-yl]acetate
CID 171078591
3-[[6-fluoro-4-(1,3-thiazol-2-yl)-1H-indol-5-yl]oxy]benzenecarboximidamide
CID 167504756
4-[(5-chloro-2-pyridinyl)methyl]-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole
CID 176852395

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,2-difluoroethyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzenecarboximidamide?
The IUPAC name of 5-[[4-(2,2-difluoroethyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzenecarboximidamide (CID 167504472) is 5-[[4-(2,2-difluoroethyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzenecarboximidamide.
What is the SMILES notation for 5-[[4-(2,2-difluoroethyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzenecarboximidamide?
The canonical SMILES for 5-[[4-(2,2-difluoroethyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzenecarboximidamide is [H]/N=C(\N)c1cc(Oc2c(F)cc3[nH]ccc3c2CC(F)F)ccc1F.
What is the InChIKey of 5-[[4-(2,2-difluoroethyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzenecarboximidamide?
The InChIKey is LRLVQIPOQJYZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O/c18-12-2-1-8(5-11(12)17(22)23)25-16-10(6-15(20)21)9-3-4-24-14(9)7-13(16)19/h1-5,7,15,24H,6H2,(H3,22,23).
What are the key properties of 5-[[4-(2,2-difluoroethyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzenecarboximidamide?
5-[[4-(2,2-difluoroethyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzenecarboximidamide has a molecular weight of 351.30 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,2-difluoroethyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzenecarboximidamide is sourced from PubChem (CID 167504472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).