ethyl 2-[6-fluoro-5-[[2-(C-methylsulfanylcarbonimidoyl)-4-pyridinyl]oxy]-1H-indol-4-yl]acetate

C19H18FN3O3S — CID 171078591

IUPACethyl 2-[6-fluoro-5-[[2-(C-methylsulfanylcarbonimidoyl)-4-pyridinyl]oxy]-1H-indol-4-yl]acetate
SMILES[H]/N=C(\SC)c1cc(Oc2c(F)cc3[nH]ccc3c2CC(=O)OCC)ccn1
InChIInChI=1S/C19H18FN3O3S/c1-3-25-17(24)9-13-12-5-7-22-15(12)10-14(20)18(13)26-11-4-6-23-16(8-11)19(21)27-2/h4-8,10,21-22H,3,9H2,1-2H3/b21-19-
InChIKeySYDCUOARPNYAGF-VZCXRCSSSA-N
MW387.44 g/mol
LogP4.29
Rot. Bonds6

About ethyl 2-[6-fluoro-5-[[2-(C-methylsulfanylcarbonimidoyl)-4-pyridinyl]oxy]-1H-indol-4-yl]acetate

ethyl 2-[6-fluoro-5-[[2-(C-methylsulfanylcarbonimidoyl)-4-pyridinyl]oxy]-1H-indol-4-yl]acetate (PubChem CID 171078591) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is ethyl 2-[6-fluoro-5-[[2-(C-methylsulfanylcarbonimidoyl)-4-pyridinyl]oxy]-1H-indol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-fluoro-5-[[2-(C-methylsulfanylcarbonimidoyl)-4-pyridinyl]oxy]-1H-indol-4-yl]acetate
PubChem CID171078591
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Nameethyl 2-[6-fluoro-5-[[2-(C-methylsulfanylcarbonimidoyl)-4-pyridinyl]oxy]-1H-indol-4-yl]acetate
SMILES[H]/N=C(\SC)c1cc(Oc2c(F)cc3[nH]ccc3c2CC(=O)OCC)ccn1
InChIInChI=1S/C19H18FN3O3S/c1-3-25-17(24)9-13-12-5-7-22-15(12)10-14(20)18(13)26-11-4-6-23-16(8-11)19(21)27-2/h4-8,10,21-22H,3,9H2,1-2H3/b21-19-
InChIKeySYDCUOARPNYAGF-VZCXRCSSSA-N
XLogP4.29
TPSA88.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl 3-[5-(3-carbamimidoyl-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]-2,2-dimethylpropanoate
CID 171078351
5-[[4-(2,2-difluoroethyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzenecarboximidamide
CID 167504472
ethyl 3-[5-[3-[5-(5,5-difluorohexan-2-yl)-1H-imidazol-2-yl]-4-fluorophenoxy]-6-fluoro-1H-indol-4-yl]propanoate
CID 171078100
ethyl 2-[2-fluoro-3-[(1R)-2,2,2-trideuterio-1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetate
CID 167505627
5-[[4-(azidomethyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzenecarboximidamide
CID 171076713
1-[2-fluoro-5-[(6-fluoro-4-prop-2-enyl-1H-indol-5-yl)oxy]phenyl]ethanone
CID 171078931
methyl 5-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)oxy]-2-fluorobenzenecarboximidothioate;hydroiodide
CID 171076524
5-[[4-(2-ethoxyethenyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzenecarboximidamide
CID 167504458
methyl 2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]benzoate
CID 167504860
ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1H-indol-6-yl]methoxy]phenyl]acetate
CID 166942945
2-fluoro-5-[[6-fluoro-4-(2-hydroxyethyl)-1H-indol-5-yl]oxy]benzonitrile
CID 171078652
ethyl 3-[3-[5-acetyloxy-2-[2-[2-fluoro-5-[[6-fluoro-4-(2-methylprop-2-enylsulfanylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]pentan-2-yl]phenyl]propanoate
CID 171076755

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-fluoro-5-[[2-(C-methylsulfanylcarbonimidoyl)-4-pyridinyl]oxy]-1H-indol-4-yl]acetate?
The IUPAC name of ethyl 2-[6-fluoro-5-[[2-(C-methylsulfanylcarbonimidoyl)-4-pyridinyl]oxy]-1H-indol-4-yl]acetate (CID 171078591) is ethyl 2-[6-fluoro-5-[[2-(C-methylsulfanylcarbonimidoyl)-4-pyridinyl]oxy]-1H-indol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[6-fluoro-5-[[2-(C-methylsulfanylcarbonimidoyl)-4-pyridinyl]oxy]-1H-indol-4-yl]acetate?
The canonical SMILES for ethyl 2-[6-fluoro-5-[[2-(C-methylsulfanylcarbonimidoyl)-4-pyridinyl]oxy]-1H-indol-4-yl]acetate is [H]/N=C(\SC)c1cc(Oc2c(F)cc3[nH]ccc3c2CC(=O)OCC)ccn1.
What is the InChIKey of ethyl 2-[6-fluoro-5-[[2-(C-methylsulfanylcarbonimidoyl)-4-pyridinyl]oxy]-1H-indol-4-yl]acetate?
The InChIKey is SYDCUOARPNYAGF-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c1-3-25-17(24)9-13-12-5-7-22-15(12)10-14(20)18(13)26-11-4-6-23-16(8-11)19(21)27-2/h4-8,10,21-22H,3,9H2,1-2H3/b21-19-.
What are the key properties of ethyl 2-[6-fluoro-5-[[2-(C-methylsulfanylcarbonimidoyl)-4-pyridinyl]oxy]-1H-indol-4-yl]acetate?
ethyl 2-[6-fluoro-5-[[2-(C-methylsulfanylcarbonimidoyl)-4-pyridinyl]oxy]-1H-indol-4-yl]acetate has a molecular weight of 387.44 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-fluoro-5-[[2-(C-methylsulfanylcarbonimidoyl)-4-pyridinyl]oxy]-1H-indol-4-yl]acetate is sourced from PubChem (CID 171078591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).