3-[3,5-dichloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]phenyl]-2-fluoropropanoic acid

C21H19Cl2FN2O4 — CID 24781196

IUPAC3-[3,5-dichloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]phenyl]-2-fluoropropanoic acid
SMILESCCNC(=O)c1[nH]c2ccc(Oc3c(Cl)cc(CC(F)C(=O)O)cc3Cl)cc2c1C
InChIInChI=1S/C21H19Cl2FN2O4/c1-3-25-20(27)18-10(2)13-9-12(4-5-17(13)26-18)30-19-14(22)6-11(7-15(19)23)8-16(24)21(28)29/h4-7,9,16,26H,3,8H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyGPULTGXPCIZKHT-UHFFFAOYSA-N
MW453.30 g/mol
LogP5.29
Rot. Bonds7

About 3-[3,5-dichloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]phenyl]-2-fluoropropanoic acid

3-[3,5-dichloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]phenyl]-2-fluoropropanoic acid (PubChem CID 24781196) has the molecular formula C21H19Cl2FN2O4 and a molecular weight of 453.30 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]phenyl]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[3,5-dichloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]phenyl]-2-fluoropropanoic acid
PubChem CID24781196
Molecular FormulaC21H19Cl2FN2O4
Molecular Weight453.30 g/mol
Exact Mass452.07
IUPAC Name3-[3,5-dichloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]phenyl]-2-fluoropropanoic acid
SMILESCCNC(=O)c1[nH]c2ccc(Oc3c(Cl)cc(CC(F)C(=O)O)cc3Cl)cc2c1C
InChIInChI=1S/C21H19Cl2FN2O4/c1-3-25-20(27)18-10(2)13-9-12(4-5-17(13)26-18)30-19-14(22)6-11(7-15(19)23)8-16(24)21(28)29/h4-7,9,16,26H,3,8H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyGPULTGXPCIZKHT-UHFFFAOYSA-N
XLogP5.29
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.30
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]phenyl]-2-fluoropropanoic acid?
The IUPAC name of 3-[3,5-dichloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]phenyl]-2-fluoropropanoic acid (CID 24781196) is 3-[3,5-dichloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]phenyl]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[3,5-dichloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]phenyl]-2-fluoropropanoic acid?
The canonical SMILES for 3-[3,5-dichloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]phenyl]-2-fluoropropanoic acid is CCNC(=O)c1[nH]c2ccc(Oc3c(Cl)cc(CC(F)C(=O)O)cc3Cl)cc2c1C.
What is the InChIKey of 3-[3,5-dichloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]phenyl]-2-fluoropropanoic acid?
The InChIKey is GPULTGXPCIZKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN2O4/c1-3-25-20(27)18-10(2)13-9-12(4-5-17(13)26-18)30-19-14(22)6-11(7-15(19)23)8-16(24)21(28)29/h4-7,9,16,26H,3,8H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 3-[3,5-dichloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]phenyl]-2-fluoropropanoic acid?
3-[3,5-dichloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]phenyl]-2-fluoropropanoic acid has a molecular weight of 453.30 g/mol, XLogP of 5.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dichloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]phenyl]-2-fluoropropanoic acid is sourced from PubChem (CID 24781196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).