5-bromo-2-(4-fluoro-3-methylphenyl)indole-1-carboxylic acid

C16H11BrFNO2 — CID 150698463

IUPAC5-bromo-2-(4-fluoro-3-methylphenyl)indole-1-carboxylic acid
SMILESCc1cc(-c2cc3cc(Br)ccc3n2C(=O)O)ccc1F
InChIInChI=1S/C16H11BrFNO2/c1-9-6-10(2-4-13(9)18)15-8-11-7-12(17)3-5-14(11)19(15)16(20)21/h2-8H,1H3,(H,20,21)
InChIKeyJLISOJIZGAIARE-UHFFFAOYSA-N
MW348.17 g/mol
LogP5.04
Rot. Bonds1

About 5-bromo-2-(4-fluoro-3-methylphenyl)indole-1-carboxylic acid

5-bromo-2-(4-fluoro-3-methylphenyl)indole-1-carboxylic acid (PubChem CID 150698463) has the molecular formula C16H11BrFNO2 and a molecular weight of 348.17 g/mol. Its IUPAC name is 5-bromo-2-(4-fluoro-3-methylphenyl)indole-1-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(4-fluoro-3-methylphenyl)indole-1-carboxylic acid
PubChem CID150698463
Molecular FormulaC16H11BrFNO2
Molecular Weight348.17 g/mol
Exact Mass347.00
IUPAC Name5-bromo-2-(4-fluoro-3-methylphenyl)indole-1-carboxylic acid
SMILESCc1cc(-c2cc3cc(Br)ccc3n2C(=O)O)ccc1F
InChIInChI=1S/C16H11BrFNO2/c1-9-6-10(2-4-13(9)18)15-8-11-7-12(17)3-5-14(11)19(15)16(20)21/h2-8H,1H3,(H,20,21)
InChIKeyJLISOJIZGAIARE-UHFFFAOYSA-N
XLogP5.04
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.17
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-bromo-2-(4-fluoro-3-methylphenyl)indole-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-fluoro-3-methylphenyl)indole-1-carboxylic acid?
The IUPAC name of 5-bromo-2-(4-fluoro-3-methylphenyl)indole-1-carboxylic acid (CID 150698463) is 5-bromo-2-(4-fluoro-3-methylphenyl)indole-1-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(4-fluoro-3-methylphenyl)indole-1-carboxylic acid?
The canonical SMILES for 5-bromo-2-(4-fluoro-3-methylphenyl)indole-1-carboxylic acid is Cc1cc(-c2cc3cc(Br)ccc3n2C(=O)O)ccc1F.
What is the InChIKey of 5-bromo-2-(4-fluoro-3-methylphenyl)indole-1-carboxylic acid?
The InChIKey is JLISOJIZGAIARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFNO2/c1-9-6-10(2-4-13(9)18)15-8-11-7-12(17)3-5-14(11)19(15)16(20)21/h2-8H,1H3,(H,20,21).
What are the key properties of 5-bromo-2-(4-fluoro-3-methylphenyl)indole-1-carboxylic acid?
5-bromo-2-(4-fluoro-3-methylphenyl)indole-1-carboxylic acid has a molecular weight of 348.17 g/mol, XLogP of 5.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-fluoro-3-methylphenyl)indole-1-carboxylic acid is sourced from PubChem (CID 150698463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).