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

C18H16FN3O3 — CID 162648046

IUPAC6-acetamido-4-(4-fluoro-3-methylanilino)-1H-indole-2-carboxylic acid
SMILESCC(=O)Nc1cc(Nc2ccc(F)c(C)c2)c2cc(C(=O)O)[nH]c2c1
InChIInChI=1S/C18H16FN3O3/c1-9-5-11(3-4-14(9)19)21-15-6-12(20-10(2)23)7-16-13(15)8-17(22-16)18(24)25/h3-8,21-22H,1-2H3,(H,20,23)(H,24,25)
InChIKeyTVYPMIZJROSFKG-UHFFFAOYSA-N
MW341.34 g/mol
LogP4.02
Rot. Bonds4

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

6-acetamido-4-(4-fluoro-3-methylanilino)-1H-indole-2-carboxylic acid (PubChem CID 162648046) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is 6-acetamido-4-(4-fluoro-3-methylanilino)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-acetamido-4-(4-fluoro-3-methylanilino)-1H-indole-2-carboxylic acid
PubChem CID162648046
Molecular FormulaC18H16FN3O3
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC Name6-acetamido-4-(4-fluoro-3-methylanilino)-1H-indole-2-carboxylic acid
SMILESCC(=O)Nc1cc(Nc2ccc(F)c(C)c2)c2cc(C(=O)O)[nH]c2c1
InChIInChI=1S/C18H16FN3O3/c1-9-5-11(3-4-14(9)19)21-15-6-12(20-10(2)23)7-16-13(15)8-17(22-16)18(24)25/h3-8,21-22H,1-2H3,(H,20,23)(H,24,25)
InChIKeyTVYPMIZJROSFKG-UHFFFAOYSA-N
XLogP4.02
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-acetamido-4-(4-fluoro-3-methylanilino)-1H-indole-2-carboxylic acid?
The IUPAC name of 6-acetamido-4-(4-fluoro-3-methylanilino)-1H-indole-2-carboxylic acid (CID 162648046) is 6-acetamido-4-(4-fluoro-3-methylanilino)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-acetamido-4-(4-fluoro-3-methylanilino)-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-acetamido-4-(4-fluoro-3-methylanilino)-1H-indole-2-carboxylic acid is CC(=O)Nc1cc(Nc2ccc(F)c(C)c2)c2cc(C(=O)O)[nH]c2c1.
What is the InChIKey of 6-acetamido-4-(4-fluoro-3-methylanilino)-1H-indole-2-carboxylic acid?
The InChIKey is TVYPMIZJROSFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3/c1-9-5-11(3-4-14(9)19)21-15-6-12(20-10(2)23)7-16-13(15)8-17(22-16)18(24)25/h3-8,21-22H,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 6-acetamido-4-(4-fluoro-3-methylanilino)-1H-indole-2-carboxylic acid?
6-acetamido-4-(4-fluoro-3-methylanilino)-1H-indole-2-carboxylic acid has a molecular weight of 341.34 g/mol, XLogP of 4.02, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamido-4-(4-fluoro-3-methylanilino)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 162648046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).