6-acetamido-4-(4-fluoro-3-thiophen-3-ylanilino)-1H-indole-2-carboxylic acid

C21H16FN3O3S — CID 162647027

IUPAC6-acetamido-4-(4-fluoro-3-thiophen-3-ylanilino)-1H-indole-2-carboxylic acid
SMILESCC(=O)Nc1cc(Nc2ccc(F)c(-c3ccsc3)c2)c2cc(C(=O)O)[nH]c2c1
InChIInChI=1S/C21H16FN3O3S/c1-11(26)23-14-7-18(16-9-20(21(27)28)25-19(16)8-14)24-13-2-3-17(22)15(6-13)12-4-5-29-10-12/h2-10,24-25H,1H3,(H,23,26)(H,27,28)
InChIKeyJBUPALPCHYXVLO-UHFFFAOYSA-N
MW409.44 g/mol
LogP5.44
Rot. Bonds5

About 6-acetamido-4-(4-fluoro-3-thiophen-3-ylanilino)-1H-indole-2-carboxylic acid

6-acetamido-4-(4-fluoro-3-thiophen-3-ylanilino)-1H-indole-2-carboxylic acid (PubChem CID 162647027) has the molecular formula C21H16FN3O3S and a molecular weight of 409.44 g/mol. Its IUPAC name is 6-acetamido-4-(4-fluoro-3-thiophen-3-ylanilino)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-acetamido-4-(4-fluoro-3-thiophen-3-ylanilino)-1H-indole-2-carboxylic acid
PubChem CID162647027
Molecular FormulaC21H16FN3O3S
Molecular Weight409.44 g/mol
Exact Mass409.09
IUPAC Name6-acetamido-4-(4-fluoro-3-thiophen-3-ylanilino)-1H-indole-2-carboxylic acid
SMILESCC(=O)Nc1cc(Nc2ccc(F)c(-c3ccsc3)c2)c2cc(C(=O)O)[nH]c2c1
InChIInChI=1S/C21H16FN3O3S/c1-11(26)23-14-7-18(16-9-20(21(27)28)25-19(16)8-14)24-13-2-3-17(22)15(6-13)12-4-5-29-10-12/h2-10,24-25H,1H3,(H,23,26)(H,27,28)
InChIKeyJBUPALPCHYXVLO-UHFFFAOYSA-N
XLogP5.44
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.44
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3,3'-{[4-(methylthio)phenyl]methylene}bis(1H-indole-2-carboxylic acid)
CID 2965964
3-(2-carboxyethyl)-6-thiophen-2-yl-1H-indole-2-carboxylic acid
CID 71281217
6-acetamido-4-(4-fluoro-3-methylanilino)-1H-indole-2-carboxylic acid
CID 162648046
6-acetamido-4-(4-fluoroanilino)-1H-indole-2-carboxylic acid
CID 162652759
6-acetamido-4-(3-cyclopropyl-4-fluoroanilino)-1H-indole-2-carboxylic acid
CID 162667672
3-(4-fluorophenyl)-5-(2-thienyl)-1H-pyrrole-2-carboxylic acid
CID 67078793
3-dimethylcarbamoylmethyl-1-(5-fluoro-benzo[b]thiophen-3-ylmethyl)-1H-indole-2-carboxylic acid
CID 58900263
6-Methyl-1-[(4-methylphenyl)methyl]-3-({[(thiophen-2-YL)methyl]amino}methyl)-1H-indole-2-carboxylic acid
CID 16018755
1-[(4-Fluorophenyl)methyl]-6-methyl-3-({[(thiophen-2-YL)methyl]amino}methyl)-1H-indole-2-carboxylic acid
CID 16018809
1-[(4-ethenylphenyl)methyl]-6-methyl-3-({[(thiophen-2-yl)methyl]amino}methyl)-1H-indole-2-carboxylic acid
CID 16022745
6-acetamido-4-(3,4-difluoroanilino)-1H-indole-2-carboxylic acid
CID 162661442
6-methyl-3-(phenylthio)-1H-indole-2-carboxylic acid
CID 53211803

Frequently Asked Questions

What is the IUPAC name of 6-acetamido-4-(4-fluoro-3-thiophen-3-ylanilino)-1H-indole-2-carboxylic acid?
The IUPAC name of 6-acetamido-4-(4-fluoro-3-thiophen-3-ylanilino)-1H-indole-2-carboxylic acid (CID 162647027) is 6-acetamido-4-(4-fluoro-3-thiophen-3-ylanilino)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-acetamido-4-(4-fluoro-3-thiophen-3-ylanilino)-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-acetamido-4-(4-fluoro-3-thiophen-3-ylanilino)-1H-indole-2-carboxylic acid is CC(=O)Nc1cc(Nc2ccc(F)c(-c3ccsc3)c2)c2cc(C(=O)O)[nH]c2c1.
What is the InChIKey of 6-acetamido-4-(4-fluoro-3-thiophen-3-ylanilino)-1H-indole-2-carboxylic acid?
The InChIKey is JBUPALPCHYXVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3S/c1-11(26)23-14-7-18(16-9-20(21(27)28)25-19(16)8-14)24-13-2-3-17(22)15(6-13)12-4-5-29-10-12/h2-10,24-25H,1H3,(H,23,26)(H,27,28).
What are the key properties of 6-acetamido-4-(4-fluoro-3-thiophen-3-ylanilino)-1H-indole-2-carboxylic acid?
6-acetamido-4-(4-fluoro-3-thiophen-3-ylanilino)-1H-indole-2-carboxylic acid has a molecular weight of 409.44 g/mol, XLogP of 5.44, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamido-4-(4-fluoro-3-thiophen-3-ylanilino)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 162647027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).