6-acetamido-4-(3,4-difluoroanilino)-1H-indole-2-carboxylic acid

C17H13F2N3O3 — CID 162661442

IUPAC6-acetamido-4-(3,4-difluoroanilino)-1H-indole-2-carboxylic acid
SMILESCC(=O)Nc1cc(Nc2ccc(F)c(F)c2)c2cc(C(=O)O)[nH]c2c1
InChIInChI=1S/C17H13F2N3O3/c1-8(23)20-10-5-14(21-9-2-3-12(18)13(19)4-9)11-7-16(17(24)25)22-15(11)6-10/h2-7,21-22H,1H3,(H,20,23)(H,24,25)
InChIKeyVEGNPZGDQMNPKB-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.85
Rot. Bonds4

About 6-acetamido-4-(3,4-difluoroanilino)-1H-indole-2-carboxylic acid

6-acetamido-4-(3,4-difluoroanilino)-1H-indole-2-carboxylic acid (PubChem CID 162661442) has the molecular formula C17H13F2N3O3 and a molecular weight of 345.31 g/mol. Its IUPAC name is 6-acetamido-4-(3,4-difluoroanilino)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-acetamido-4-(3,4-difluoroanilino)-1H-indole-2-carboxylic acid
PubChem CID162661442
Molecular FormulaC17H13F2N3O3
Molecular Weight345.31 g/mol
Exact Mass345.09
IUPAC Name6-acetamido-4-(3,4-difluoroanilino)-1H-indole-2-carboxylic acid
SMILESCC(=O)Nc1cc(Nc2ccc(F)c(F)c2)c2cc(C(=O)O)[nH]c2c1
InChIInChI=1S/C17H13F2N3O3/c1-8(23)20-10-5-14(21-9-2-3-12(18)13(19)4-9)11-7-16(17(24)25)22-15(11)6-10/h2-7,21-22H,1H3,(H,20,23)(H,24,25)
InChIKeyVEGNPZGDQMNPKB-UHFFFAOYSA-N
XLogP3.85
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-acetamido-4-(3,4-difluoroanilino)-1H-indole-2-carboxylic acid?
The IUPAC name of 6-acetamido-4-(3,4-difluoroanilino)-1H-indole-2-carboxylic acid (CID 162661442) is 6-acetamido-4-(3,4-difluoroanilino)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-acetamido-4-(3,4-difluoroanilino)-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-acetamido-4-(3,4-difluoroanilino)-1H-indole-2-carboxylic acid is CC(=O)Nc1cc(Nc2ccc(F)c(F)c2)c2cc(C(=O)O)[nH]c2c1.
What is the InChIKey of 6-acetamido-4-(3,4-difluoroanilino)-1H-indole-2-carboxylic acid?
The InChIKey is VEGNPZGDQMNPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O3/c1-8(23)20-10-5-14(21-9-2-3-12(18)13(19)4-9)11-7-16(17(24)25)22-15(11)6-10/h2-7,21-22H,1H3,(H,20,23)(H,24,25).
What are the key properties of 6-acetamido-4-(3,4-difluoroanilino)-1H-indole-2-carboxylic acid?
6-acetamido-4-(3,4-difluoroanilino)-1H-indole-2-carboxylic acid has a molecular weight of 345.31 g/mol, XLogP of 3.85, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamido-4-(3,4-difluoroanilino)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 162661442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).