3-[2-(2,4-difluoroanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid

C18H14F2N2O3 — CID 3244407

IUPAC3-[2-(2,4-difluoroanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(CC(=O)Nc2ccc(F)cc2F)c2ccccc21
InChIInChI=1S/C18H14F2N2O3/c1-22-15-5-3-2-4-11(15)12(17(22)18(24)25)9-16(23)21-14-7-6-10(19)8-13(14)20/h2-8H,9H2,1H3,(H,21,23)(H,24,25)
InChIKeyIOBPHBNXTYUKTR-UHFFFAOYSA-N
MW344.32 g/mol
LogP3.34
Rot. Bonds4

About 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid

3-[2-(2,4-difluoroanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid (PubChem CID 3244407) has the molecular formula C18H14F2N2O3 and a molecular weight of 344.32 g/mol. Its IUPAC name is 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,4-difluoroanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
PubChem CID3244407
Molecular FormulaC18H14F2N2O3
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name3-[2-(2,4-difluoroanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(CC(=O)Nc2ccc(F)cc2F)c2ccccc21
InChIInChI=1S/C18H14F2N2O3/c1-22-15-5-3-2-4-11(15)12(17(22)18(24)25)9-16(23)21-14-7-6-10(19)8-13(14)20/h2-8H,9H2,1H3,(H,21,23)(H,24,25)
InChIKeyIOBPHBNXTYUKTR-UHFFFAOYSA-N
XLogP3.34
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 53.34
H-Bond Donors ≤ 52
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-[2-(2,4-difluoroanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid (CID 3244407) is 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)c(CC(=O)Nc2ccc(F)cc2F)c2ccccc21.
What is the InChIKey of 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The InChIKey is IOBPHBNXTYUKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O3/c1-22-15-5-3-2-4-11(15)12(17(22)18(24)25)9-16(23)21-14-7-6-10(19)8-13(14)20/h2-8H,9H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
3-[2-(2,4-difluoroanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid has a molecular weight of 344.32 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 3244407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).